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

C28H31N5O4 — CID 177379927

IUPAC3-[[4-hydroxy-1-(3-pyridin-2-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)c5ccccn5)CC4)cnc32)cc1
InChIInChI=1S/C28H31N5O4/c1-20(24-5-3-4-13-29-24)17-25(34)31-15-11-28(36,12-16-31)18-32-19-30-26-23(27(32)35)10-14-33(26)21-6-8-22(37-2)9-7-21/h3-10,13-14,19-20,36H,11-12,15-18H2,1-2H3
InChIKeyOIVUMXGKHBCSDN-UHFFFAOYSA-N
MW501.59 g/mol
LogP3.14
Rot. Bonds7

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

3-[[4-hydroxy-1-(3-pyridin-2-ylbutanoyl)piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 177379927) has the molecular formula C28H31N5O4 and a molecular weight of 501.59 g/mol. Its IUPAC name is 3-[[4-hydroxy-1-(3-pyridin-2-ylbutanoyl)piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[4-hydroxy-1-(3-pyridin-2-ylbutanoyl)piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID177379927
Molecular FormulaC28H31N5O4
Molecular Weight501.59 g/mol
Exact Mass501.24
IUPAC Name3-[[4-hydroxy-1-(3-pyridin-2-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)c5ccccn5)CC4)cnc32)cc1
InChIInChI=1S/C28H31N5O4/c1-20(24-5-3-4-13-29-24)17-25(34)31-15-11-28(36,12-16-31)18-32-19-30-26-23(27(32)35)10-14-33(26)21-6-8-22(37-2)9-7-21/h3-10,13-14,19-20,36H,11-12,15-18H2,1-2H3
InChIKeyOIVUMXGKHBCSDN-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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-hydroxy-1-(3-pyridin-2-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-2-ylbutanoyl)piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one (CID 177379927) is 3-[[4-hydroxy-1-(3-pyridin-2-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-2-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-2-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)c5ccccn5)CC4)cnc32)cc1.
What is the InChIKey of 3-[[4-hydroxy-1-(3-pyridin-2-ylbutanoyl)piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is OIVUMXGKHBCSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O4/c1-20(24-5-3-4-13-29-24)17-25(34)31-15-11-28(36,12-16-31)18-32-19-30-26-23(27(32)35)10-14-33(26)21-6-8-22(37-2)9-7-21/h3-10,13-14,19-20,36H,11-12,15-18H2,1-2H3.
What are the key properties of 3-[[4-hydroxy-1-(3-pyridin-2-ylbutanoyl)piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one?
3-[[4-hydroxy-1-(3-pyridin-2-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-2-ylbutanoyl)piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 177379927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).