6-(2,6-dichlorophenyl)-2-[4-[4-(dimethylamino)piperidin-1-yl]-3-methylanilino]-8-(3-methoxyprop-1-ynyl)pyrido[4,3-d]pyrimidin-5-one

C31H32Cl2N6O2 — CID 142621528

About 6-(2,6-dichlorophenyl)-2-[4-[4-(dimethylamino)piperidin-1-yl]-3-methylanilino]-8-(3-methoxyprop-1-ynyl)pyrido[4,3-d]pyrimidin-5-one

6-(2,6-dichlorophenyl)-2-[4-[4-(dimethylamino)piperidin-1-yl]-3-methylanilino]-8-(3-methoxyprop-1-ynyl)pyrido[4,3-d]pyrimidin-5-one (PubChem CID 142621528) has the molecular formula C31H32Cl2N6O2 and a molecular weight of 591.54 g/mol. Its IUPAC name is 6-(2,6-dichlorophenyl)-2-[4-[4-(dimethylamino)piperidin-1-yl]-3-methylanilino]-8-(3-methoxyprop-1-ynyl)pyrido[4,3-d]pyrimidin-5-one.

Molecular Properties

• Compound Name: 6-(2,6-dichlorophenyl)-2-[4-[4-(dimethylamino)piperidin-1-yl]-3-methylanilino]-8-(3-methoxyprop-1-ynyl)pyrido[4,3-d]pyrimidin-5-one
• PubChem CID: 142621528
• Molecular Formula: C31H32Cl2N6O2
• Molecular Weight: 591.54 g/mol
• Exact Mass: 590.20
• IUPAC Name: 6-(2,6-dichlorophenyl)-2-[4-[4-(dimethylamino)piperidin-1-yl]-3-methylanilino]-8-(3-methoxyprop-1-ynyl)pyrido[4,3-d]pyrimidin-5-one
• SMILES: COCC#Cc1cn(-c2c(Cl)cccc2Cl)c(=O)c2cnc(Nc3ccc(N4CCC(N(C)C)CC4)c(C)c3)nc12
• InChI: InChI=1S/C31H32Cl2N6O2/c1-20-17-22(10-11-27(20)38-14-12-23(13-15-38)37(2)3)35-31-34-18-24-28(36-31)21(7-6-16-41-4)19-39(30(24)40)29-25(32)8-5-9-26(29)33/h5,8-11,17-19,23H,12-16H2,1-4H3,(H,34,35,36)
• InChIKey: AXYWPUSGVUTYAY-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 75.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.54
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dichlorophenyl)-2-[4-[4-(dimethylamino)piperidin-1-yl]-3-methylanilino]-8-(3-methoxyprop-1-ynyl)pyrido[4,3-d]pyrimidin-5-one?

The IUPAC name of 6-(2,6-dichlorophenyl)-2-[4-[4-(dimethylamino)piperidin-1-yl]-3-methylanilino]-8-(3-methoxyprop-1-ynyl)pyrido[4,3-d]pyrimidin-5-one (CID 142621528) is 6-(2,6-dichlorophenyl)-2-[4-[4-(dimethylamino)piperidin-1-yl]-3-methylanilino]-8-(3-methoxyprop-1-ynyl)pyrido[4,3-d]pyrimidin-5-one.

What is the SMILES notation for 6-(2,6-dichlorophenyl)-2-[4-[4-(dimethylamino)piperidin-1-yl]-3-methylanilino]-8-(3-methoxyprop-1-ynyl)pyrido[4,3-d]pyrimidin-5-one?

The canonical SMILES for 6-(2,6-dichlorophenyl)-2-[4-[4-(dimethylamino)piperidin-1-yl]-3-methylanilino]-8-(3-methoxyprop-1-ynyl)pyrido[4,3-d]pyrimidin-5-one is COCC#Cc1cn(-c2c(Cl)cccc2Cl)c(=O)c2cnc(Nc3ccc(N4CCC(N(C)C)CC4)c(C)c3)nc12.

What is the InChIKey of 6-(2,6-dichlorophenyl)-2-[4-[4-(dimethylamino)piperidin-1-yl]-3-methylanilino]-8-(3-methoxyprop-1-ynyl)pyrido[4,3-d]pyrimidin-5-one?

The InChIKey is AXYWPUSGVUTYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32Cl2N6O2/c1-20-17-22(10-11-27(20)38-14-12-23(13-15-38)37(2)3)35-31-34-18-24-28(36-31)21(7-6-16-41-4)19-39(30(24)40)29-25(32)8-5-9-26(29)33/h5,8-11,17-19,23H,12-16H2,1-4H3,(H,34,35,36).

What are the key properties of 6-(2,6-dichlorophenyl)-2-[4-[4-(dimethylamino)piperidin-1-yl]-3-methylanilino]-8-(3-methoxyprop-1-ynyl)pyrido[4,3-d]pyrimidin-5-one?

6-(2,6-dichlorophenyl)-2-[4-[4-(dimethylamino)piperidin-1-yl]-3-methylanilino]-8-(3-methoxyprop-1-ynyl)pyrido[4,3-d]pyrimidin-5-one has a molecular weight of 591.54 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,6-dichlorophenyl)-2-[4-[4-(dimethylamino)piperidin-1-yl]-3-methylanilino]-8-(3-methoxyprop-1-ynyl)pyrido[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 142621528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).