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

C27H26Cl2N6O — CID 71555194

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

8-cyclopropyl-6-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-5-one (PubChem CID 71555194) has the molecular formula C27H26Cl2N6O and a molecular weight of 521.45 g/mol. Its IUPAC name is 8-cyclopropyl-6-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-5-one.

Molecular Properties

• Compound Name: 8-cyclopropyl-6-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-5-one
• PubChem CID: 71555194
• Molecular Formula: C27H26Cl2N6O
• Molecular Weight: 521.45 g/mol
• Exact Mass: 520.15
• IUPAC Name: 8-cyclopropyl-6-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-5-one
• SMILES: CN1CCN(c2ccc(Nc3ncc4c(=O)c(-c5c(Cl)cccc5Cl)cn(C5CC5)c4n3)cc2)CC1
• InChI: InChI=1S/C27H26Cl2N6O/c1-33-11-13-34(14-12-33)18-7-5-17(6-8-18)31-27-30-15-20-25(36)21(24-22(28)3-2-4-23(24)29)16-35(19-9-10-19)26(20)32-27/h2-8,15-16,19H,9-14H2,1H3,(H,30,31,32)
• InChIKey: PUGODERXIRVRTM-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 66.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.45
LogP ≤ 5	5.60
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 8-cyclopropyl-6-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-5-one?

The IUPAC name of 8-cyclopropyl-6-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-5-one (CID 71555194) is 8-cyclopropyl-6-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-5-one.

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

The canonical SMILES for 8-cyclopropyl-6-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-5-one is CN1CCN(c2ccc(Nc3ncc4c(=O)c(-c5c(Cl)cccc5Cl)cn(C5CC5)c4n3)cc2)CC1.

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

The InChIKey is PUGODERXIRVRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2N6O/c1-33-11-13-34(14-12-33)18-7-5-17(6-8-18)31-27-30-15-20-25(36)21(24-22(28)3-2-4-23(24)29)16-35(19-9-10-19)26(20)32-27/h2-8,15-16,19H,9-14H2,1H3,(H,30,31,32).

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

8-cyclopropyl-6-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-5-one has a molecular weight of 521.45 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-cyclopropyl-6-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-5-one is sourced from PubChem (CID 71555194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).