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

C30H26Cl2N6O — CID 71543379

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

6-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-phenylpyrido[2,3-d]pyrimidin-5-one (PubChem CID 71543379) has the molecular formula C30H26Cl2N6O and a molecular weight of 557.49 g/mol. Its IUPAC name is 6-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-phenylpyrido[2,3-d]pyrimidin-5-one.

Molecular Properties

• Compound Name: 6-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-phenylpyrido[2,3-d]pyrimidin-5-one
• PubChem CID: 71543379
• Molecular Formula: C30H26Cl2N6O
• Molecular Weight: 557.49 g/mol
• Exact Mass: 556.15
• IUPAC Name: 6-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-phenylpyrido[2,3-d]pyrimidin-5-one
• SMILES: CN1CCN(c2ccc(Nc3ncc4c(=O)c(-c5c(Cl)cccc5Cl)cn(-c5ccccc5)c4n3)cc2)CC1
• InChI: InChI=1S/C30H26Cl2N6O/c1-36-14-16-37(17-15-36)21-12-10-20(11-13-21)34-30-33-18-23-28(39)24(27-25(31)8-5-9-26(27)32)19-38(29(23)35-30)22-6-3-2-4-7-22/h2-13,18-19H,14-17H2,1H3,(H,33,34,35)
• InChIKey: SFDJTZZKIFNVEL-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 66.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.49
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-phenylpyrido[2,3-d]pyrimidin-5-one?

The IUPAC name of 6-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-phenylpyrido[2,3-d]pyrimidin-5-one (CID 71543379) is 6-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-phenylpyrido[2,3-d]pyrimidin-5-one.

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

The canonical SMILES for 6-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-phenylpyrido[2,3-d]pyrimidin-5-one is CN1CCN(c2ccc(Nc3ncc4c(=O)c(-c5c(Cl)cccc5Cl)cn(-c5ccccc5)c4n3)cc2)CC1.

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

The InChIKey is SFDJTZZKIFNVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26Cl2N6O/c1-36-14-16-37(17-15-36)21-12-10-20(11-13-21)34-30-33-18-23-28(39)24(27-25(31)8-5-9-26(27)32)19-38(29(23)35-30)22-6-3-2-4-7-22/h2-13,18-19H,14-17H2,1H3,(H,33,34,35).

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

6-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-phenylpyrido[2,3-d]pyrimidin-5-one has a molecular weight of 557.49 g/mol, XLogP of 6.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-phenylpyrido[2,3-d]pyrimidin-5-one is sourced from PubChem (CID 71543379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).