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

C27H30FN5O4 — CID 137418797

IUPAC8-[2-(cyclopropylmethoxy)-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)n2Cc1ccc(F)cc1
InChIInChI=1S/C27H30FN5O4/c1-17(2)33-24-22(26(35)31(27(33)36)13-4-14-34)32(15-18-8-10-20(28)11-9-18)23(30-24)21-5-3-12-29-25(21)37-16-19-6-7-19/h3,5,8-12,17,19,34H,4,6-7,13-16H2,1-2H3
InChIKeyISAUOHYLVAOUIJ-UHFFFAOYSA-N
MW507.57 g/mol
LogP3.36
Rot. Bonds10

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

8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione (PubChem CID 137418797) has the molecular formula C27H30FN5O4 and a molecular weight of 507.57 g/mol. Its IUPAC name is 8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione.

Molecular Properties

Compound Name8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione
PubChem CID137418797
Molecular FormulaC27H30FN5O4
Molecular Weight507.57 g/mol
Exact Mass507.23
IUPAC Name8-[2-(cyclopropylmethoxy)-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)n2Cc1ccc(F)cc1
InChIInChI=1S/C27H30FN5O4/c1-17(2)33-24-22(26(35)31(27(33)36)13-4-14-34)32(15-18-8-10-20(28)11-9-18)23(30-24)21-5-3-12-29-25(21)37-16-19-6-7-19/h3,5,8-12,17,19,34H,4,6-7,13-16H2,1-2H3
InChIKeyISAUOHYLVAOUIJ-UHFFFAOYSA-N
XLogP3.36
TPSA104.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.57
LogP ≤ 53.36
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-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione?
The IUPAC name of 8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione (CID 137418797) is 8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione.
What is the SMILES notation for 8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione?
The canonical SMILES for 8-[2-(cyclopropylmethoxy)-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)n2Cc1ccc(F)cc1.
What is the InChIKey of 8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione?
The InChIKey is ISAUOHYLVAOUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O4/c1-17(2)33-24-22(26(35)31(27(33)36)13-4-14-34)32(15-18-8-10-20(28)11-9-18)23(30-24)21-5-3-12-29-25(21)37-16-19-6-7-19/h3,5,8-12,17,19,34H,4,6-7,13-16H2,1-2H3.
What are the key properties of 8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione?
8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione has a molecular weight of 507.57 g/mol, XLogP of 3.36, 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-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione is sourced from PubChem (CID 137418797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).