8-[2-[(2,2-difluorocyclopropyl)methoxy]-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione

C27H28F3N5O4 — CID 137418891

IUPAC8-[2-[(2,2-difluorocyclopropyl)methoxy]-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione
SMILESCC(C)n1c(=O)n(CCCO)c(=O)c2c1nc(-c1cccnc1OCC1CC1(F)F)n2Cc1ccc(F)cc1
InChIInChI=1S/C27H28F3N5O4/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/h3,5-10,16,18,36H,4,11-15H2,1-2H3
InChIKeyJFQCJLFMHCLJTD-UHFFFAOYSA-N
MW543.55 g/mol
LogP3.61
Rot. Bonds10

About 8-[2-[(2,2-difluorocyclopropyl)methoxy]-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione

8-[2-[(2,2-difluorocyclopropyl)methoxy]-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione (PubChem CID 137418891) has the molecular formula C27H28F3N5O4 and a molecular weight of 543.55 g/mol. Its IUPAC name is 8-[2-[(2,2-difluorocyclopropyl)methoxy]-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione.

Molecular Properties

Compound Name8-[2-[(2,2-difluorocyclopropyl)methoxy]-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione
PubChem CID137418891
Molecular FormulaC27H28F3N5O4
Molecular Weight543.55 g/mol
Exact Mass543.21
IUPAC Name8-[2-[(2,2-difluorocyclopropyl)methoxy]-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione
SMILESCC(C)n1c(=O)n(CCCO)c(=O)c2c1nc(-c1cccnc1OCC1CC1(F)F)n2Cc1ccc(F)cc1
InChIInChI=1S/C27H28F3N5O4/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/h3,5-10,16,18,36H,4,11-15H2,1-2H3
InChIKeyJFQCJLFMHCLJTD-UHFFFAOYSA-N
XLogP3.61
TPSA104.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.55
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione?
The IUPAC name of 8-[2-[(2,2-difluorocyclopropyl)methoxy]-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione (CID 137418891) is 8-[2-[(2,2-difluorocyclopropyl)methoxy]-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione.
What is the SMILES notation for 8-[2-[(2,2-difluorocyclopropyl)methoxy]-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione?
The canonical SMILES for 8-[2-[(2,2-difluorocyclopropyl)methoxy]-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione is CC(C)n1c(=O)n(CCCO)c(=O)c2c1nc(-c1cccnc1OCC1CC1(F)F)n2Cc1ccc(F)cc1.
What is the InChIKey of 8-[2-[(2,2-difluorocyclopropyl)methoxy]-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione?
The InChIKey is JFQCJLFMHCLJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O4/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/h3,5-10,16,18,36H,4,11-15H2,1-2H3.
What are the key properties of 8-[2-[(2,2-difluorocyclopropyl)methoxy]-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione?
8-[2-[(2,2-difluorocyclopropyl)methoxy]-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione has a molecular weight of 543.55 g/mol, XLogP of 3.61, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[(2,2-difluorocyclopropyl)methoxy]-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione is sourced from PubChem (CID 137418891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).