8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(3,5-difluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione

C27H29F2N5O4 — CID 137419004

IUPAC8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(3,5-difluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione
SMILESCC(C)n1c(=O)n(CCCO)c(=O)c2c1nc(-c1cccnc1OCC1CC1)n2Cc1cc(F)cc(F)c1
InChIInChI=1S/C27H29F2N5O4/c1-16(2)34-24-22(26(36)32(27(34)37)9-4-10-35)33(14-18-11-19(28)13-20(29)12-18)23(31-24)21-5-3-8-30-25(21)38-15-17-6-7-17/h3,5,8,11-13,16-17,35H,4,6-7,9-10,14-15H2,1-2H3
InChIKeyVENVUGFQRNLDEU-UHFFFAOYSA-N
MW525.56 g/mol
LogP3.50
Rot. Bonds10

About 8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(3,5-difluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione

8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(3,5-difluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione (PubChem CID 137419004) has the molecular formula C27H29F2N5O4 and a molecular weight of 525.56 g/mol. Its IUPAC name is 8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(3,5-difluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione.

Molecular Properties

Compound Name8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(3,5-difluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione
PubChem CID137419004
Molecular FormulaC27H29F2N5O4
Molecular Weight525.56 g/mol
Exact Mass525.22
IUPAC Name8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(3,5-difluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione
SMILESCC(C)n1c(=O)n(CCCO)c(=O)c2c1nc(-c1cccnc1OCC1CC1)n2Cc1cc(F)cc(F)c1
InChIInChI=1S/C27H29F2N5O4/c1-16(2)34-24-22(26(36)32(27(34)37)9-4-10-35)33(14-18-11-19(28)13-20(29)12-18)23(31-24)21-5-3-8-30-25(21)38-15-17-6-7-17/h3,5,8,11-13,16-17,35H,4,6-7,9-10,14-15H2,1-2H3
InChIKeyVENVUGFQRNLDEU-UHFFFAOYSA-N
XLogP3.50
TPSA104.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.56
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(3,5-difluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione?
The IUPAC name of 8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(3,5-difluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione (CID 137419004) is 8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(3,5-difluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione.
What is the SMILES notation for 8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(3,5-difluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione?
The canonical SMILES for 8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(3,5-difluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione is CC(C)n1c(=O)n(CCCO)c(=O)c2c1nc(-c1cccnc1OCC1CC1)n2Cc1cc(F)cc(F)c1.
What is the InChIKey of 8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(3,5-difluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione?
The InChIKey is VENVUGFQRNLDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N5O4/c1-16(2)34-24-22(26(36)32(27(34)37)9-4-10-35)33(14-18-11-19(28)13-20(29)12-18)23(31-24)21-5-3-8-30-25(21)38-15-17-6-7-17/h3,5,8,11-13,16-17,35H,4,6-7,9-10,14-15H2,1-2H3.
What are the key properties of 8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(3,5-difluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione?
8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(3,5-difluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione has a molecular weight of 525.56 g/mol, XLogP of 3.50, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(3,5-difluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione is sourced from PubChem (CID 137419004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).