N-[4-methyl-3-[5-oxo-2-(4-piperazin-1-ylanilino)-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide

C32H30F3N7O2 — CID 71183455

About N-[4-methyl-3-[5-oxo-2-(4-piperazin-1-ylanilino)-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide

N-[4-methyl-3-[5-oxo-2-(4-piperazin-1-ylanilino)-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 71183455) has the molecular formula C32H30F3N7O2 and a molecular weight of 601.63 g/mol. Its IUPAC name is N-[4-methyl-3-[5-oxo-2-(4-piperazin-1-ylanilino)-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[4-methyl-3-[5-oxo-2-(4-piperazin-1-ylanilino)-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 71183455
• Molecular Formula: C32H30F3N7O2
• Molecular Weight: 601.63 g/mol
• Exact Mass: 601.24
• IUPAC Name: N-[4-methyl-3-[5-oxo-2-(4-piperazin-1-ylanilino)-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide
• SMILES: Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1CCc2nc(Nc3ccc(N4CCNCC4)cc3)ncc2C1=O
• InChI: InChI=1S/C32H30F3N7O2/c1-20-5-6-24(38-29(43)21-3-2-4-22(17-21)32(33,34)35)18-28(20)42-14-11-27-26(30(42)44)19-37-31(40-27)39-23-7-9-25(10-8-23)41-15-12-36-13-16-41/h2-10,17-19,36H,11-16H2,1H3,(H,38,43)(H,37,39,40)
• InChIKey: OULJVONSBCUARX-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 102.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.63
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	3
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 N-[4-methyl-3-[5-oxo-2-(4-piperazin-1-ylanilino)-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[4-methyl-3-[5-oxo-2-(4-piperazin-1-ylanilino)-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 71183455) is N-[4-methyl-3-[5-oxo-2-(4-piperazin-1-ylanilino)-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[4-methyl-3-[5-oxo-2-(4-piperazin-1-ylanilino)-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[4-methyl-3-[5-oxo-2-(4-piperazin-1-ylanilino)-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1CCc2nc(Nc3ccc(N4CCNCC4)cc3)ncc2C1=O.

What is the InChIKey of N-[4-methyl-3-[5-oxo-2-(4-piperazin-1-ylanilino)-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide?

The InChIKey is OULJVONSBCUARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3N7O2/c1-20-5-6-24(38-29(43)21-3-2-4-22(17-21)32(33,34)35)18-28(20)42-14-11-27-26(30(42)44)19-37-31(40-27)39-23-7-9-25(10-8-23)41-15-12-36-13-16-41/h2-10,17-19,36H,11-16H2,1H3,(H,38,43)(H,37,39,40).

What are the key properties of N-[4-methyl-3-[5-oxo-2-(4-piperazin-1-ylanilino)-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide?

N-[4-methyl-3-[5-oxo-2-(4-piperazin-1-ylanilino)-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 601.63 g/mol, XLogP of 5.41, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methyl-3-[5-oxo-2-(4-piperazin-1-ylanilino)-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 71183455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).