6-bromo-8-cyclopentyl-5-methyl-2-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one

C25H28BrF3N6O — CID 10166653

About 6-bromo-8-cyclopentyl-5-methyl-2-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one

6-bromo-8-cyclopentyl-5-methyl-2-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 10166653) has the molecular formula C25H28BrF3N6O and a molecular weight of 565.44 g/mol. Its IUPAC name is 6-bromo-8-cyclopentyl-5-methyl-2-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-bromo-8-cyclopentyl-5-methyl-2-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 10166653
• Molecular Formula: C25H28BrF3N6O
• Molecular Weight: 565.44 g/mol
• Exact Mass: 564.15
• IUPAC Name: 6-bromo-8-cyclopentyl-5-methyl-2-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one
• SMILES: Cc1c(Br)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCN(CC(F)(F)F)CC4)cc3)ncc12
• InChI: InChI=1S/C25H28BrF3N6O/c1-16-20-14-30-24(32-22(20)35(23(36)21(16)26)19-4-2-3-5-19)31-17-6-8-18(9-7-17)34-12-10-33(11-13-34)15-25(27,28)29/h6-9,14,19H,2-5,10-13,15H2,1H3,(H,30,31,32)
• InChIKey: SESGSMIRXCYAHD-UHFFFAOYSA-N
• XLogP: 5.41
• 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	565.44
LogP ≤ 5	5.41
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-bromo-8-cyclopentyl-5-methyl-2-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-bromo-8-cyclopentyl-5-methyl-2-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one (CID 10166653) is 6-bromo-8-cyclopentyl-5-methyl-2-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-bromo-8-cyclopentyl-5-methyl-2-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-bromo-8-cyclopentyl-5-methyl-2-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one is Cc1c(Br)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCN(CC(F)(F)F)CC4)cc3)ncc12.

What is the InChIKey of 6-bromo-8-cyclopentyl-5-methyl-2-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is SESGSMIRXCYAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BrF3N6O/c1-16-20-14-30-24(32-22(20)35(23(36)21(16)26)19-4-2-3-5-19)31-17-6-8-18(9-7-17)34-12-10-33(11-13-34)15-25(27,28)29/h6-9,14,19H,2-5,10-13,15H2,1H3,(H,30,31,32).

What are the key properties of 6-bromo-8-cyclopentyl-5-methyl-2-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one?

6-bromo-8-cyclopentyl-5-methyl-2-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 565.44 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-8-cyclopentyl-5-methyl-2-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 10166653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).