6-(2,6-dichlorophenyl)-8-(1H-imidazol-2-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[4,3-d]pyrimidin-5-one

C27H24Cl2N8O — CID 71724472

About 6-(2,6-dichlorophenyl)-8-(1H-imidazol-2-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[4,3-d]pyrimidin-5-one

6-(2,6-dichlorophenyl)-8-(1H-imidazol-2-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[4,3-d]pyrimidin-5-one (PubChem CID 71724472) has the molecular formula C27H24Cl2N8O and a molecular weight of 547.45 g/mol. Its IUPAC name is 6-(2,6-dichlorophenyl)-8-(1H-imidazol-2-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[4,3-d]pyrimidin-5-one.

Molecular Properties

• Compound Name: 6-(2,6-dichlorophenyl)-8-(1H-imidazol-2-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[4,3-d]pyrimidin-5-one
• PubChem CID: 71724472
• Molecular Formula: C27H24Cl2N8O
• Molecular Weight: 547.45 g/mol
• Exact Mass: 546.15
• IUPAC Name: 6-(2,6-dichlorophenyl)-8-(1H-imidazol-2-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[4,3-d]pyrimidin-5-one
• SMILES: CN1CCN(c2ccc(Nc3ncc4c(=O)n(-c5c(Cl)cccc5Cl)cc(-c5ncc[nH]5)c4n3)cc2)CC1
• InChI: InChI=1S/C27H24Cl2N8O/c1-35-11-13-36(14-12-35)18-7-5-17(6-8-18)33-27-32-15-19-23(34-27)20(25-30-9-10-31-25)16-37(26(19)38)24-21(28)3-2-4-22(24)29/h2-10,15-16H,11-14H2,1H3,(H,30,31)(H,32,33,34)
• InChIKey: JEBLLDTYWCQIIF-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 94.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.45
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dichlorophenyl)-8-(1H-imidazol-2-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[4,3-d]pyrimidin-5-one?

The IUPAC name of 6-(2,6-dichlorophenyl)-8-(1H-imidazol-2-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[4,3-d]pyrimidin-5-one (CID 71724472) is 6-(2,6-dichlorophenyl)-8-(1H-imidazol-2-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[4,3-d]pyrimidin-5-one.

What is the SMILES notation for 6-(2,6-dichlorophenyl)-8-(1H-imidazol-2-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[4,3-d]pyrimidin-5-one?

The canonical SMILES for 6-(2,6-dichlorophenyl)-8-(1H-imidazol-2-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[4,3-d]pyrimidin-5-one is CN1CCN(c2ccc(Nc3ncc4c(=O)n(-c5c(Cl)cccc5Cl)cc(-c5ncc[nH]5)c4n3)cc2)CC1.

What is the InChIKey of 6-(2,6-dichlorophenyl)-8-(1H-imidazol-2-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[4,3-d]pyrimidin-5-one?

The InChIKey is JEBLLDTYWCQIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2N8O/c1-35-11-13-36(14-12-35)18-7-5-17(6-8-18)33-27-32-15-19-23(34-27)20(25-30-9-10-31-25)16-37(26(19)38)24-21(28)3-2-4-22(24)29/h2-10,15-16H,11-14H2,1H3,(H,30,31)(H,32,33,34).

What are the key properties of 6-(2,6-dichlorophenyl)-8-(1H-imidazol-2-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[4,3-d]pyrimidin-5-one?

6-(2,6-dichlorophenyl)-8-(1H-imidazol-2-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[4,3-d]pyrimidin-5-one has a molecular weight of 547.45 g/mol, XLogP of 4.97, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,6-dichlorophenyl)-8-(1H-imidazol-2-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 71724472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).