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

C33H31ClF3N7O2 — CID 53372483

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

N-[4-chloro-3-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 53372483) has the molecular formula C33H31ClF3N7O2 and a molecular weight of 650.11 g/mol. Its IUPAC name is N-[4-chloro-3-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[4-chloro-3-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 53372483
• Molecular Formula: C33H31ClF3N7O2
• Molecular Weight: 650.11 g/mol
• Exact Mass: 649.22
• IUPAC Name: N-[4-chloro-3-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide
• SMILES: Cc1cc(Nc2ncc3c(n2)CCN(c2cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc2Cl)C3=O)ccc1N1CCN(C)CC1
• InChI: InChI=1S/C33H31ClF3N7O2/c1-20-16-23(7-9-28(20)43-14-12-42(2)13-15-43)40-32-38-19-25-27(41-32)10-11-44(31(25)46)29-18-24(6-8-26(29)34)39-30(45)21-4-3-5-22(17-21)33(35,36)37/h3-9,16-19H,10-15H2,1-2H3,(H,39,45)(H,38,40,41)
• InChIKey: LCIAAEMZZHAWAG-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 93.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.11
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	2
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-chloro-3-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[4-chloro-3-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 53372483) is N-[4-chloro-3-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[4-chloro-3-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide is Cc1cc(Nc2ncc3c(n2)CCN(c2cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc2Cl)C3=O)ccc1N1CCN(C)CC1.

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

The InChIKey is LCIAAEMZZHAWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClF3N7O2/c1-20-16-23(7-9-28(20)43-14-12-42(2)13-15-43)40-32-38-19-25-27(41-32)10-11-44(31(25)46)29-18-24(6-8-26(29)34)39-30(45)21-4-3-5-22(17-21)33(35,36)37/h3-9,16-19H,10-15H2,1-2H3,(H,39,45)(H,38,40,41).

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

N-[4-chloro-3-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 650.11 g/mol, XLogP of 6.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-3-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 53372483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).