6-(2-chloro-4-pyridin-2-ylphenyl)-8-ethyl-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one

C31H29ClN6O — CID 70934563

IUPAC6-(2-chloro-4-pyridin-2-ylphenyl)-8-ethyl-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one
SMILESCCn1c(=O)c(-c2ccc(-c3ccccn3)cc2Cl)cc2cnc(Nc3ccc(C4CCCNC4)cc3)nc21
InChIInChI=1S/C31H29ClN6O/c1-2-38-29-23(16-26(30(38)39)25-13-10-21(17-27(25)32)28-7-3-4-15-34-28)19-35-31(37-29)36-24-11-8-20(9-12-24)22-6-5-14-33-18-22/h3-4,7-13,15-17,19,22,33H,2,5-6,14,18H2,1H3,(H,35,36,37)
InChIKeyAXQASTUQJXMMJE-UHFFFAOYSA-N
MW537.07 g/mol
LogP6.40
Rot. Bonds6

About 6-(2-chloro-4-pyridin-2-ylphenyl)-8-ethyl-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one

6-(2-chloro-4-pyridin-2-ylphenyl)-8-ethyl-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 70934563) has the molecular formula C31H29ClN6O and a molecular weight of 537.07 g/mol. Its IUPAC name is 6-(2-chloro-4-pyridin-2-ylphenyl)-8-ethyl-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(2-chloro-4-pyridin-2-ylphenyl)-8-ethyl-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one
PubChem CID70934563
Molecular FormulaC31H29ClN6O
Molecular Weight537.07 g/mol
Exact Mass536.21
IUPAC Name6-(2-chloro-4-pyridin-2-ylphenyl)-8-ethyl-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one
SMILESCCn1c(=O)c(-c2ccc(-c3ccccn3)cc2Cl)cc2cnc(Nc3ccc(C4CCCNC4)cc3)nc21
InChIInChI=1S/C31H29ClN6O/c1-2-38-29-23(16-26(30(38)39)25-13-10-21(17-27(25)32)28-7-3-4-15-34-28)19-35-31(37-29)36-24-11-8-20(9-12-24)22-6-5-14-33-18-22/h3-4,7-13,15-17,19,22,33H,2,5-6,14,18H2,1H3,(H,35,36,37)
InChIKeyAXQASTUQJXMMJE-UHFFFAOYSA-N
XLogP6.40
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.07
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-4-pyridin-2-ylphenyl)-8-ethyl-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-(2-chloro-4-pyridin-2-ylphenyl)-8-ethyl-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one (CID 70934563) is 6-(2-chloro-4-pyridin-2-ylphenyl)-8-ethyl-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(2-chloro-4-pyridin-2-ylphenyl)-8-ethyl-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(2-chloro-4-pyridin-2-ylphenyl)-8-ethyl-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one is CCn1c(=O)c(-c2ccc(-c3ccccn3)cc2Cl)cc2cnc(Nc3ccc(C4CCCNC4)cc3)nc21.
What is the InChIKey of 6-(2-chloro-4-pyridin-2-ylphenyl)-8-ethyl-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is AXQASTUQJXMMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClN6O/c1-2-38-29-23(16-26(30(38)39)25-13-10-21(17-27(25)32)28-7-3-4-15-34-28)19-35-31(37-29)36-24-11-8-20(9-12-24)22-6-5-14-33-18-22/h3-4,7-13,15-17,19,22,33H,2,5-6,14,18H2,1H3,(H,35,36,37).
What are the key properties of 6-(2-chloro-4-pyridin-2-ylphenyl)-8-ethyl-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
6-(2-chloro-4-pyridin-2-ylphenyl)-8-ethyl-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 537.07 g/mol, XLogP of 6.40, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-4-pyridin-2-ylphenyl)-8-ethyl-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 70934563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).