6-(2,6-dichlorophenyl)-8-methoxy-2-[4-(2-oxo-5-pyrrolidin-1-ylpentyl)anilino]pyrido[2,3-d]pyrimidin-7-one

C29H29Cl2N5O3 — CID 58395649

About 6-(2,6-dichlorophenyl)-8-methoxy-2-[4-(2-oxo-5-pyrrolidin-1-ylpentyl)anilino]pyrido[2,3-d]pyrimidin-7-one

6-(2,6-dichlorophenyl)-8-methoxy-2-[4-(2-oxo-5-pyrrolidin-1-ylpentyl)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 58395649) has the molecular formula C29H29Cl2N5O3 and a molecular weight of 566.49 g/mol. Its IUPAC name is 6-(2,6-dichlorophenyl)-8-methoxy-2-[4-(2-oxo-5-pyrrolidin-1-ylpentyl)anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-(2,6-dichlorophenyl)-8-methoxy-2-[4-(2-oxo-5-pyrrolidin-1-ylpentyl)anilino]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 58395649
• Molecular Formula: C29H29Cl2N5O3
• Molecular Weight: 566.49 g/mol
• Exact Mass: 565.16
• IUPAC Name: 6-(2,6-dichlorophenyl)-8-methoxy-2-[4-(2-oxo-5-pyrrolidin-1-ylpentyl)anilino]pyrido[2,3-d]pyrimidin-7-one
• SMILES: COn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(CC(=O)CCCN4CCCC4)cc3)nc21
• InChI: InChI=1S/C29H29Cl2N5O3/c1-39-36-27-20(17-23(28(36)38)26-24(30)7-4-8-25(26)31)18-32-29(34-27)33-21-11-9-19(10-12-21)16-22(37)6-5-15-35-13-2-3-14-35/h4,7-12,17-18H,2-3,5-6,13-16H2,1H3,(H,32,33,34)
• InChIKey: OFSPTPLXPFCHRW-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.49
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dichlorophenyl)-8-methoxy-2-[4-(2-oxo-5-pyrrolidin-1-ylpentyl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-(2,6-dichlorophenyl)-8-methoxy-2-[4-(2-oxo-5-pyrrolidin-1-ylpentyl)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 58395649) is 6-(2,6-dichlorophenyl)-8-methoxy-2-[4-(2-oxo-5-pyrrolidin-1-ylpentyl)anilino]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-(2,6-dichlorophenyl)-8-methoxy-2-[4-(2-oxo-5-pyrrolidin-1-ylpentyl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-(2,6-dichlorophenyl)-8-methoxy-2-[4-(2-oxo-5-pyrrolidin-1-ylpentyl)anilino]pyrido[2,3-d]pyrimidin-7-one is COn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(CC(=O)CCCN4CCCC4)cc3)nc21.

What is the InChIKey of 6-(2,6-dichlorophenyl)-8-methoxy-2-[4-(2-oxo-5-pyrrolidin-1-ylpentyl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is OFSPTPLXPFCHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29Cl2N5O3/c1-39-36-27-20(17-23(28(36)38)26-24(30)7-4-8-25(26)31)18-32-29(34-27)33-21-11-9-19(10-12-21)16-22(37)6-5-15-35-13-2-3-14-35/h4,7-12,17-18H,2-3,5-6,13-16H2,1H3,(H,32,33,34).

What are the key properties of 6-(2,6-dichlorophenyl)-8-methoxy-2-[4-(2-oxo-5-pyrrolidin-1-ylpentyl)anilino]pyrido[2,3-d]pyrimidin-7-one?

6-(2,6-dichlorophenyl)-8-methoxy-2-[4-(2-oxo-5-pyrrolidin-1-ylpentyl)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 566.49 g/mol, XLogP of 5.55, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,6-dichlorophenyl)-8-methoxy-2-[4-(2-oxo-5-pyrrolidin-1-ylpentyl)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 58395649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).