7-[[4-(2-cyclopentylacetyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one

C29H31N3O2 — CID 160864921

IUPAC7-[[4-(2-cyclopentylacetyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC(C)c1ccccc1-c1ncc2c(n1)N(Cc1ccc(C(=O)CC3CCCC3)cc1)C(=O)C2
InChIInChI=1S/C29H31N3O2/c1-19(2)24-9-5-6-10-25(24)28-30-17-23-16-27(34)32(29(23)31-28)18-21-11-13-22(14-12-21)26(33)15-20-7-3-4-8-20/h5-6,9-14,17,19-20H,3-4,7-8,15-16,18H2,1-2H3
InChIKeyNZXASDPUVFCWOX-UHFFFAOYSA-N
MW453.59 g/mol
LogP6.12
Rot. Bonds7

About 7-[[4-(2-cyclopentylacetyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one

7-[[4-(2-cyclopentylacetyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 160864921) has the molecular formula C29H31N3O2 and a molecular weight of 453.59 g/mol. Its IUPAC name is 7-[[4-(2-cyclopentylacetyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name7-[[4-(2-cyclopentylacetyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID160864921
Molecular FormulaC29H31N3O2
Molecular Weight453.59 g/mol
Exact Mass453.24
IUPAC Name7-[[4-(2-cyclopentylacetyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC(C)c1ccccc1-c1ncc2c(n1)N(Cc1ccc(C(=O)CC3CCCC3)cc1)C(=O)C2
InChIInChI=1S/C29H31N3O2/c1-19(2)24-9-5-6-10-25(24)28-30-17-23-16-27(34)32(29(23)31-28)18-21-11-13-22(14-12-21)26(33)15-20-7-3-4-8-20/h5-6,9-14,17,19-20H,3-4,7-8,15-16,18H2,1-2H3
InChIKeyNZXASDPUVFCWOX-UHFFFAOYSA-N
XLogP6.12
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.59
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-(2-cyclopentylacetyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 7-[[4-(2-cyclopentylacetyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 160864921) is 7-[[4-(2-cyclopentylacetyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 7-[[4-(2-cyclopentylacetyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 7-[[4-(2-cyclopentylacetyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is CC(C)c1ccccc1-c1ncc2c(n1)N(Cc1ccc(C(=O)CC3CCCC3)cc1)C(=O)C2.
What is the InChIKey of 7-[[4-(2-cyclopentylacetyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is NZXASDPUVFCWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O2/c1-19(2)24-9-5-6-10-25(24)28-30-17-23-16-27(34)32(29(23)31-28)18-21-11-13-22(14-12-21)26(33)15-20-7-3-4-8-20/h5-6,9-14,17,19-20H,3-4,7-8,15-16,18H2,1-2H3.
What are the key properties of 7-[[4-(2-cyclopentylacetyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
7-[[4-(2-cyclopentylacetyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 453.59 g/mol, XLogP of 6.12, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(2-cyclopentylacetyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 160864921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).