6-(2,6-dichloro-4-piperidin-4-ylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one

C35H39Cl2N7O3 — CID 71249742

About 6-(2,6-dichloro-4-piperidin-4-ylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one

6-(2,6-dichloro-4-piperidin-4-ylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 71249742) has the molecular formula C35H39Cl2N7O3 and a molecular weight of 676.65 g/mol. Its IUPAC name is 6-(2,6-dichloro-4-piperidin-4-ylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-(2,6-dichloro-4-piperidin-4-ylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 71249742
• Molecular Formula: C35H39Cl2N7O3
• Molecular Weight: 676.65 g/mol
• Exact Mass: 675.25
• IUPAC Name: 6-(2,6-dichloro-4-piperidin-4-ylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one
• SMILES: O=C(Cn1c(=O)c(-c2c(Cl)cc(C3CCNCC3)cc2Cl)cc2cnc(Nc3ccc(OC4CCNCC4)cc3)nc21)N1CCCC1
• InChI: InChI=1S/C35H39Cl2N7O3/c36-29-18-23(22-7-11-38-12-8-22)19-30(37)32(29)28-17-24-20-40-35(41-25-3-5-26(6-4-25)47-27-9-13-39-14-10-27)42-33(24)44(34(28)46)21-31(45)43-15-1-2-16-43/h3-6,17-20,22,27,38-39H,1-2,7-16,21H2,(H,40,41,42)
• InChIKey: RAKRYQSVLFLQCK-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 113.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.65
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dichloro-4-piperidin-4-ylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-(2,6-dichloro-4-piperidin-4-ylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one (CID 71249742) is 6-(2,6-dichloro-4-piperidin-4-ylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-(2,6-dichloro-4-piperidin-4-ylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-(2,6-dichloro-4-piperidin-4-ylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one is O=C(Cn1c(=O)c(-c2c(Cl)cc(C3CCNCC3)cc2Cl)cc2cnc(Nc3ccc(OC4CCNCC4)cc3)nc21)N1CCCC1.

What is the InChIKey of 6-(2,6-dichloro-4-piperidin-4-ylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is RAKRYQSVLFLQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39Cl2N7O3/c36-29-18-23(22-7-11-38-12-8-22)19-30(37)32(29)28-17-24-20-40-35(41-25-3-5-26(6-4-25)47-27-9-13-39-14-10-27)42-33(24)44(34(28)46)21-31(45)43-15-1-2-16-43/h3-6,17-20,22,27,38-39H,1-2,7-16,21H2,(H,40,41,42).

What are the key properties of 6-(2,6-dichloro-4-piperidin-4-ylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one?

6-(2,6-dichloro-4-piperidin-4-ylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 676.65 g/mol, XLogP of 5.73, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,6-dichloro-4-piperidin-4-ylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 71249742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).