3-[[4-hydroxy-1-(3-pyridin-4-ylbutanoyl)piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one

C28H31N5O4 — CID 177379925

IUPAC3-[[4-hydroxy-1-(3-pyridin-4-ylbutanoyl)piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-n2ccc3c(=O)n(CC4(O)CCN(C(=O)CC(C)c5ccncc5)CC4)cnc32)cc1
InChIInChI=1S/C28H31N5O4/c1-20(21-7-12-29-13-8-21)17-25(34)31-15-10-28(36,11-16-31)18-32-19-30-26-24(27(32)35)9-14-33(26)22-3-5-23(37-2)6-4-22/h3-9,12-14,19-20,36H,10-11,15-18H2,1-2H3
InChIKeyCOJOQQSLIFCTHQ-UHFFFAOYSA-N
MW501.59 g/mol
LogP3.14
Rot. Bonds7

About 3-[[4-hydroxy-1-(3-pyridin-4-ylbutanoyl)piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one

3-[[4-hydroxy-1-(3-pyridin-4-ylbutanoyl)piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 177379925) has the molecular formula C28H31N5O4 and a molecular weight of 501.59 g/mol. Its IUPAC name is 3-[[4-hydroxy-1-(3-pyridin-4-ylbutanoyl)piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[4-hydroxy-1-(3-pyridin-4-ylbutanoyl)piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID177379925
Molecular FormulaC28H31N5O4
Molecular Weight501.59 g/mol
Exact Mass501.24
IUPAC Name3-[[4-hydroxy-1-(3-pyridin-4-ylbutanoyl)piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-n2ccc3c(=O)n(CC4(O)CCN(C(=O)CC(C)c5ccncc5)CC4)cnc32)cc1
InChIInChI=1S/C28H31N5O4/c1-20(21-7-12-29-13-8-21)17-25(34)31-15-10-28(36,11-16-31)18-32-19-30-26-24(27(32)35)9-14-33(26)22-3-5-23(37-2)6-4-22/h3-9,12-14,19-20,36H,10-11,15-18H2,1-2H3
InChIKeyCOJOQQSLIFCTHQ-UHFFFAOYSA-N
XLogP3.14
TPSA102.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.59
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[[4-hydroxy-1-(3-pyridin-4-ylbutanoyl)piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[4-hydroxy-1-(3-pyridin-4-ylbutanoyl)piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[[4-hydroxy-1-(3-pyridin-4-ylbutanoyl)piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one (CID 177379925) is 3-[[4-hydroxy-1-(3-pyridin-4-ylbutanoyl)piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[[4-hydroxy-1-(3-pyridin-4-ylbutanoyl)piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[[4-hydroxy-1-(3-pyridin-4-ylbutanoyl)piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one is COc1ccc(-n2ccc3c(=O)n(CC4(O)CCN(C(=O)CC(C)c5ccncc5)CC4)cnc32)cc1.
What is the InChIKey of 3-[[4-hydroxy-1-(3-pyridin-4-ylbutanoyl)piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is COJOQQSLIFCTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O4/c1-20(21-7-12-29-13-8-21)17-25(34)31-15-10-28(36,11-16-31)18-32-19-30-26-24(27(32)35)9-14-33(26)22-3-5-23(37-2)6-4-22/h3-9,12-14,19-20,36H,10-11,15-18H2,1-2H3.
What are the key properties of 3-[[4-hydroxy-1-(3-pyridin-4-ylbutanoyl)piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one?
3-[[4-hydroxy-1-(3-pyridin-4-ylbutanoyl)piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 501.59 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-hydroxy-1-(3-pyridin-4-ylbutanoyl)piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 177379925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).