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CAS 378775-98-5 2-((5,6-Bis(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl)amino)ethan-1-ol molecular structure lightbox
CAS RN: 378775-98-5

2-((5,6-Bis(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl)amino)ethan-1-ol

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378775-98-5 / 2-[[5,6-bis(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]ethanol

2-[5,6-Bis-(4-methoxy-phenyl)-furo[2,3-d]pyrimidin-4-ylamino]-ethanol | 2-((5,6-Bis(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl)amino)ethan-1-ol | 2-{[5,6-bis(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino}ethan-1-ol

Standard CAS: 378775-98-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
378775-98-5
Multi CAS
No
Molecular Formula
C22H21N3O4
Molecular Weight
391.400000
Exact Mass
391.153206
SMILES
COC1=CC=C(C=C1)C2=C(OC3=NC=NC(=C23)NCCO)C4=CC=C(C=C4)OC
InChI
InChI=1S/C22H21N3O4/c1-27-16-7-3-14(4-8-16)18-19-21(23-11-12-26)24-13-25-22(19)29-20(18)15-5-9-17(28-2)10-6-15/h3-10,13,26H,11-12H2,1-2H3,(H,23,24,25)
InChIKey
ARBUGBBNEFAECO-UHFFFAOYSA-N
Synonyms
2-[5,6-Bis-(4-methoxy-phenyl)-furo[2,3-d]pyrimidin-4-ylamino]-ethanol 2-((5,6-Bis(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl)amino)ethan-1-ol 2-{[5,6-bis(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino}ethan-1-ol 2-((5,6-bis(4-methoxyphenyl)furo(2,3-d)pyrimidin-4-yl)amino)ethan-1-ol 2-(5,6-BIS-(4-METHOXY-PHENYL)-FURO(2,3-D)PYRIMIDIN-4-YLAMINO)-ETHANOL

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
21
Fraction Csp3
0.18
Rotatable bonds
7
H-bond acceptors
7
H-bond donors
2
Molar refractivity
111.36
TPSA
89.64

LogP / Solubility

WLOGP
3.98
MLOGP
3.52
XLogP3
3.8
Consensus LogP
3.77
Log S (ESOL)
-4.85
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.64
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.35
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)
-2.28

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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