8-[2-[(2,2-difluorocyclopropyl)methoxy]-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-propan-2-yl-2H-purin-6-one

C27H30F3N5O4 — CID 137418861

IUPAC8-[2-[(2,2-difluorocyclopropyl)methoxy]-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-propan-2-yl-2H-purin-6-one
SMILESCC(C)N1c2nc(-c3cccnc3OCC3CC3(F)F)n(Cc3ccc(F)cc3)c2C(=O)N(CCCO)C1O
InChIInChI=1S/C27H30F3N5O4/c1-16(2)35-23-21(25(37)33(26(35)38)11-4-12-36)34(14-17-6-8-19(28)9-7-17)22(32-23)20-5-3-10-31-24(20)39-15-18-13-27(18,29)30/h3,5-10,16,18,26,36,38H,4,11-15H2,1-2H3
InChIKeyWEBGLJPHGTVXMG-UHFFFAOYSA-N
MW545.56 g/mol
LogP3.50
Rot. Bonds10

About 8-[2-[(2,2-difluorocyclopropyl)methoxy]-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-propan-2-yl-2H-purin-6-one

8-[2-[(2,2-difluorocyclopropyl)methoxy]-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-propan-2-yl-2H-purin-6-one (PubChem CID 137418861) has the molecular formula C27H30F3N5O4 and a molecular weight of 545.56 g/mol. Its IUPAC name is 8-[2-[(2,2-difluorocyclopropyl)methoxy]-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-propan-2-yl-2H-purin-6-one.

Molecular Properties

Compound Name8-[2-[(2,2-difluorocyclopropyl)methoxy]-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-propan-2-yl-2H-purin-6-one
PubChem CID137418861
Molecular FormulaC27H30F3N5O4
Molecular Weight545.56 g/mol
Exact Mass545.22
IUPAC Name8-[2-[(2,2-difluorocyclopropyl)methoxy]-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-propan-2-yl-2H-purin-6-one
SMILESCC(C)N1c2nc(-c3cccnc3OCC3CC3(F)F)n(Cc3ccc(F)cc3)c2C(=O)N(CCCO)C1O
InChIInChI=1S/C27H30F3N5O4/c1-16(2)35-23-21(25(37)33(26(35)38)11-4-12-36)34(14-17-6-8-19(28)9-7-17)22(32-23)20-5-3-10-31-24(20)39-15-18-13-27(18,29)30/h3,5-10,16,18,26,36,38H,4,11-15H2,1-2H3
InChIKeyWEBGLJPHGTVXMG-UHFFFAOYSA-N
XLogP3.50
TPSA103.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.56
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 8-[2-[(2,2-difluorocyclopropyl)methoxy]-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-propan-2-yl-2H-purin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[2-[(2,2-difluorocyclopropyl)methoxy]-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-propan-2-yl-2H-purin-6-one?
The IUPAC name of 8-[2-[(2,2-difluorocyclopropyl)methoxy]-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-propan-2-yl-2H-purin-6-one (CID 137418861) is 8-[2-[(2,2-difluorocyclopropyl)methoxy]-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-propan-2-yl-2H-purin-6-one.
What is the SMILES notation for 8-[2-[(2,2-difluorocyclopropyl)methoxy]-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-propan-2-yl-2H-purin-6-one?
The canonical SMILES for 8-[2-[(2,2-difluorocyclopropyl)methoxy]-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-propan-2-yl-2H-purin-6-one is CC(C)N1c2nc(-c3cccnc3OCC3CC3(F)F)n(Cc3ccc(F)cc3)c2C(=O)N(CCCO)C1O.
What is the InChIKey of 8-[2-[(2,2-difluorocyclopropyl)methoxy]-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-propan-2-yl-2H-purin-6-one?
The InChIKey is WEBGLJPHGTVXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N5O4/c1-16(2)35-23-21(25(37)33(26(35)38)11-4-12-36)34(14-17-6-8-19(28)9-7-17)22(32-23)20-5-3-10-31-24(20)39-15-18-13-27(18,29)30/h3,5-10,16,18,26,36,38H,4,11-15H2,1-2H3.
What are the key properties of 8-[2-[(2,2-difluorocyclopropyl)methoxy]-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-propan-2-yl-2H-purin-6-one?
8-[2-[(2,2-difluorocyclopropyl)methoxy]-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-propan-2-yl-2H-purin-6-one has a molecular weight of 545.56 g/mol, XLogP of 3.50, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[(2,2-difluorocyclopropyl)methoxy]-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-2-hydroxy-1-(3-hydroxypropyl)-3-propan-2-yl-2H-purin-6-one is sourced from PubChem (CID 137418861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).