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CAS 1207365-47-6 Pyrido[3,4-d]pyriMidine-7(6H)-carboxylic acid, 2-[4-[[(ethylaMino)carbonyl]aMino]phenyl]-5,8-dihydro-4-[(3S)-3-Methyl-4-Morpholinyl]-, 1,1-diMethylethyl ester molecular structure lightbox
CAS RN: 1207365-47-6

Pyrido[3,4-d]pyriMidine-7(6H)-carboxylic acid, 2-[4-[[(ethylaMino)carbonyl]aMino]phenyl]-5,8-dihydro-4-[(3S)-3-Methyl-4-Morpholinyl]-, 1,1-diMethylethyl ester

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  • Product code: starshine_CAS1207365-47-6
  • Purity/Analytical Methods: >99.0%
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1207365-47-6 / tert-butyl 2-[4-(ethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

(S)-tert-butyl 2-(4-(3-ethylureido)phenyl)-4-(3-methylmorpholino)-5,6-dihydropyrido[3,4-d]pyrimidine-7(8H)-carboxylate | Pyrido[3,4-d]pyrimidine-7(6H)-carboxylic acid, 2-[4-[[(ethylamino)carbonyl]amino]phenyl]-5,8-dihydro-4-[(3S)-3-methyl-4-morpholinyl]-, 1,1-dimethylethyl ester | tert-butyl 2-[4-(ethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

Standard CAS: 1207365-47-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1207365-47-6
Multi CAS
Yes
Molecular Formula
C26H36N6O4
Molecular Weight
496.600000
Exact Mass
496.279804
SMILES
CCNC(=O)NC1=CC=C(C=C1)C2=NC3=C(CCN(C3)C(=O)OC(C)(C)C)C(=N2)N4CCOC[C@@H]4C
InChI
InChI=1S/C26H36N6O4/c1-6-27-24(33)28-19-9-7-18(8-10-19)22-29-21-15-31(25(34)36-26(3,4)5)12-11-20(21)23(30-22)32-13-14-35-16-17(32)2/h7-10,17H,6,11-16H2,1-5H3,(H2,27,28,33)/t17-/m0/s1
InChIKey
NLPOHPJVDDEGHU-KRWDZBQOSA-N
Synonyms
(S)-tert-butyl 2-(4-(3-ethylureido)phenyl)-4-(3-methylmorpholino)-5,6-dihydropyrido[3,4-d]pyrimidine-7(8H)-carboxylate Pyrido[3,4-d]pyrimidine-7(6H)-carboxylic acid, 2-[4-[[(ethylamino)carbonyl]amino]phenyl]-5,8-dihydro-4-[(3S)-3-methyl-4-morpholinyl]-, 1,1-dimethylethyl ester tert-butyl 2-[4-(ethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate C26H36N6O4 tert-butyl (S)-2-(4-(3-ethylureido)phenyl)-4-(3-methylmorpholino)-5,8-dihydropyrido[3,4-d]pyrimidine-7(6H)-carboxylate

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
12
Fraction Csp3
0.54
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
2
Molar refractivity
138.14
TPSA
108.92

LogP / Solubility

WLOGP
3.8
MLOGP
3.38
XLogP3
2.5
Consensus LogP
3.23
Log S (ESOL)
-5.3
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.38
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.52
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.05

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5

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