7-benzyl-8-[2-[[(1R)-2,2-difluorocyclopropyl]methoxy]-3-pyridinyl]-2-hydroxy-1-(3-hydroxypropyl)-3-propan-2-yl-2H-purin-6-one

C27H31F2N5O4 — CID 137418884

IUPAC7-benzyl-8-[2-[[(1R)-2,2-difluorocyclopropyl]methoxy]-3-pyridinyl]-2-hydroxy-1-(3-hydroxypropyl)-3-propan-2-yl-2H-purin-6-one
SMILESCC(C)N1c2nc(-c3cccnc3OC[C@H]3CC3(F)F)n(Cc3ccccc3)c2C(=O)N(CCCO)C1O
InChIInChI=1S/C27H31F2N5O4/c1-17(2)34-23-21(25(36)32(26(34)37)12-7-13-35)33(15-18-8-4-3-5-9-18)22(31-23)20-10-6-11-30-24(20)38-16-19-14-27(19,28)29/h3-6,8-11,17,19,26,35,37H,7,12-16H2,1-2H3/t19-,26?/m1/s1
InChIKeyJIYXUHSIRLVRJZ-ICCFGIFFSA-N
MW527.57 g/mol
LogP3.36
Rot. Bonds10

About 7-benzyl-8-[2-[[(1R)-2,2-difluorocyclopropyl]methoxy]-3-pyridinyl]-2-hydroxy-1-(3-hydroxypropyl)-3-propan-2-yl-2H-purin-6-one

7-benzyl-8-[2-[[(1R)-2,2-difluorocyclopropyl]methoxy]-3-pyridinyl]-2-hydroxy-1-(3-hydroxypropyl)-3-propan-2-yl-2H-purin-6-one (PubChem CID 137418884) has the molecular formula C27H31F2N5O4 and a molecular weight of 527.57 g/mol. Its IUPAC name is 7-benzyl-8-[2-[[(1R)-2,2-difluorocyclopropyl]methoxy]-3-pyridinyl]-2-hydroxy-1-(3-hydroxypropyl)-3-propan-2-yl-2H-purin-6-one.

Molecular Properties

Compound Name7-benzyl-8-[2-[[(1R)-2,2-difluorocyclopropyl]methoxy]-3-pyridinyl]-2-hydroxy-1-(3-hydroxypropyl)-3-propan-2-yl-2H-purin-6-one
PubChem CID137418884
Molecular FormulaC27H31F2N5O4
Molecular Weight527.57 g/mol
Exact Mass527.23
IUPAC Name7-benzyl-8-[2-[[(1R)-2,2-difluorocyclopropyl]methoxy]-3-pyridinyl]-2-hydroxy-1-(3-hydroxypropyl)-3-propan-2-yl-2H-purin-6-one
SMILESCC(C)N1c2nc(-c3cccnc3OC[C@H]3CC3(F)F)n(Cc3ccccc3)c2C(=O)N(CCCO)C1O
InChIInChI=1S/C27H31F2N5O4/c1-17(2)34-23-21(25(36)32(26(34)37)12-7-13-35)33(15-18-8-4-3-5-9-18)22(31-23)20-10-6-11-30-24(20)38-16-19-14-27(19,28)29/h3-6,8-11,17,19,26,35,37H,7,12-16H2,1-2H3/t19-,26?/m1/s1
InChIKeyJIYXUHSIRLVRJZ-ICCFGIFFSA-N
XLogP3.36
TPSA103.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.57
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-benzyl-8-[2-[[(1R)-2,2-difluorocyclopropyl]methoxy]-3-pyridinyl]-2-hydroxy-1-(3-hydroxypropyl)-3-propan-2-yl-2H-purin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-8-[2-[[(1R)-2,2-difluorocyclopropyl]methoxy]-3-pyridinyl]-2-hydroxy-1-(3-hydroxypropyl)-3-propan-2-yl-2H-purin-6-one?
The IUPAC name of 7-benzyl-8-[2-[[(1R)-2,2-difluorocyclopropyl]methoxy]-3-pyridinyl]-2-hydroxy-1-(3-hydroxypropyl)-3-propan-2-yl-2H-purin-6-one (CID 137418884) is 7-benzyl-8-[2-[[(1R)-2,2-difluorocyclopropyl]methoxy]-3-pyridinyl]-2-hydroxy-1-(3-hydroxypropyl)-3-propan-2-yl-2H-purin-6-one.
What is the SMILES notation for 7-benzyl-8-[2-[[(1R)-2,2-difluorocyclopropyl]methoxy]-3-pyridinyl]-2-hydroxy-1-(3-hydroxypropyl)-3-propan-2-yl-2H-purin-6-one?
The canonical SMILES for 7-benzyl-8-[2-[[(1R)-2,2-difluorocyclopropyl]methoxy]-3-pyridinyl]-2-hydroxy-1-(3-hydroxypropyl)-3-propan-2-yl-2H-purin-6-one is CC(C)N1c2nc(-c3cccnc3OC[C@H]3CC3(F)F)n(Cc3ccccc3)c2C(=O)N(CCCO)C1O.
What is the InChIKey of 7-benzyl-8-[2-[[(1R)-2,2-difluorocyclopropyl]methoxy]-3-pyridinyl]-2-hydroxy-1-(3-hydroxypropyl)-3-propan-2-yl-2H-purin-6-one?
The InChIKey is JIYXUHSIRLVRJZ-ICCFGIFFSA-N. The full InChI is InChI=1S/C27H31F2N5O4/c1-17(2)34-23-21(25(36)32(26(34)37)12-7-13-35)33(15-18-8-4-3-5-9-18)22(31-23)20-10-6-11-30-24(20)38-16-19-14-27(19,28)29/h3-6,8-11,17,19,26,35,37H,7,12-16H2,1-2H3/t19-,26?/m1/s1.
What are the key properties of 7-benzyl-8-[2-[[(1R)-2,2-difluorocyclopropyl]methoxy]-3-pyridinyl]-2-hydroxy-1-(3-hydroxypropyl)-3-propan-2-yl-2H-purin-6-one?
7-benzyl-8-[2-[[(1R)-2,2-difluorocyclopropyl]methoxy]-3-pyridinyl]-2-hydroxy-1-(3-hydroxypropyl)-3-propan-2-yl-2H-purin-6-one has a molecular weight of 527.57 g/mol, XLogP of 3.36, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-8-[2-[[(1R)-2,2-difluorocyclopropyl]methoxy]-3-pyridinyl]-2-hydroxy-1-(3-hydroxypropyl)-3-propan-2-yl-2H-purin-6-one is sourced from PubChem (CID 137418884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).