3-[(4-methoxyphenyl)methyl]-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-4-one

C27H28N6O3 — CID 3239664

IUPAC3-[(4-methoxyphenyl)methyl]-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(Cn2c(CCC(=O)N3CCN(c4ccccn4)CC3)nc3ncccc3c2=O)cc1
InChIInChI=1S/C27H28N6O3/c1-36-21-9-7-20(8-10-21)19-33-24(30-26-22(27(33)35)5-4-14-29-26)11-12-25(34)32-17-15-31(16-18-32)23-6-2-3-13-28-23/h2-10,13-14H,11-12,15-19H2,1H3
InChIKeyGGCXLVNOCFXBMS-UHFFFAOYSA-N
MW484.56 g/mol
LogP2.52
Rot. Bonds7

About 3-[(4-methoxyphenyl)methyl]-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-4-one

3-[(4-methoxyphenyl)methyl]-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-4-one (PubChem CID 3239664) has the molecular formula C27H28N6O3 and a molecular weight of 484.56 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methyl]-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methyl]-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-4-one
PubChem CID3239664
Molecular FormulaC27H28N6O3
Molecular Weight484.56 g/mol
Exact Mass484.22
IUPAC Name3-[(4-methoxyphenyl)methyl]-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(Cn2c(CCC(=O)N3CCN(c4ccccn4)CC3)nc3ncccc3c2=O)cc1
InChIInChI=1S/C27H28N6O3/c1-36-21-9-7-20(8-10-21)19-33-24(30-26-22(27(33)35)5-4-14-29-26)11-12-25(34)32-17-15-31(16-18-32)23-6-2-3-13-28-23/h2-10,13-14H,11-12,15-19H2,1H3
InChIKeyGGCXLVNOCFXBMS-UHFFFAOYSA-N
XLogP2.52
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methyl]-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(4-methoxyphenyl)methyl]-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-4-one (CID 3239664) is 3-[(4-methoxyphenyl)methyl]-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(4-methoxyphenyl)methyl]-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(4-methoxyphenyl)methyl]-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-4-one is COc1ccc(Cn2c(CCC(=O)N3CCN(c4ccccn4)CC3)nc3ncccc3c2=O)cc1.
What is the InChIKey of 3-[(4-methoxyphenyl)methyl]-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is GGCXLVNOCFXBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O3/c1-36-21-9-7-20(8-10-21)19-33-24(30-26-22(27(33)35)5-4-14-29-26)11-12-25(34)32-17-15-31(16-18-32)23-6-2-3-13-28-23/h2-10,13-14H,11-12,15-19H2,1H3.
What are the key properties of 3-[(4-methoxyphenyl)methyl]-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-4-one?
3-[(4-methoxyphenyl)methyl]-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 484.56 g/mol, XLogP of 2.52, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)methyl]-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 3239664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).