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CAS 195055-66-4 3-(6-(DIMETHYLAMINO)-4-METHYLPYRIDIN-3-YL)-2,5-DIMETHYL-N,N-DIPROPYLPYRAZOLO[1,5-A]PYRIMIDIN-7-AMINE HYDROCHLORIDE molecular structure lightbox
CAS RN: 195055-66-4

3-(6-(DIMETHYLAMINO)-4-METHYLPYRIDIN-3-YL)-2,5-DIMETHYL-N,N-DIPROPYLPYRAZOLO[1,5-A]PYRIMIDIN-7-AMINE HYDROCHLORIDE

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  • Product code: starshine_CAS195055-66-4
  • Purity/Analytical Methods: >99.0%
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195055-66-4 / 3-[6-(dimethylamino)-4-methyl-3-pyridinyl]-2,5-dimethyl-N,N-dipropylpyrazolo[1,5-a]pyrimidin-7-amine;hydrochloride

Standard CAS: 195055-66-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
195055-66-4
Multi CAS
No
Molecular Formula
C22H33ClN6
Molecular Weight
417.000000
Exact Mass
416.245523
SMILES
CCCN(CCC)C1=CC(=NC2=C(C(=NN12)C)C3=CN=C(C=C3C)N(C)C)C.Cl
InChI
InChI=1S/C22H32N6.ClH/c1-8-10-27(11-9-2)20-13-16(4)24-22-21(17(5)25-28(20)22)18-14-23-19(26(6)7)12-15(18)3;/h12-14H,8-11H2,1-7H3;1H
InChIKey
LGDDPMVPDGTXMV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
15
Fraction Csp3
0.5
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
1
Molar refractivity
124.8
TPSA
49.56

LogP / Solubility

WLOGP
4.83
MLOGP
4.28
XLogP3
4.83
Consensus LogP
4.65
Log S (ESOL)
-5.39
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.47
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.22
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.83

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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