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

C32H31ClF3N7O — CID 71184801

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

N-[4-chloro-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 71184801) has the molecular formula C32H31ClF3N7O and a molecular weight of 622.10 g/mol. Its IUPAC name is N-[4-chloro-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[4-chloro-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 71184801
• Molecular Formula: C32H31ClF3N7O
• Molecular Weight: 622.10 g/mol
• Exact Mass: 621.22
• IUPAC Name: N-[4-chloro-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide
• SMILES: CN1CCN(c2ccc(Nc3ncc4c(n3)CCN(c3cc(NC(=O)c5cccc(C(F)(F)F)c5)ccc3Cl)C4)cc2)CC1
• InChI: InChI=1S/C32H31ClF3N7O/c1-41-13-15-42(16-14-41)26-8-5-24(6-9-26)39-31-37-19-22-20-43(12-11-28(22)40-31)29-18-25(7-10-27(29)33)38-30(44)21-3-2-4-23(17-21)32(34,35)36/h2-10,17-19H,11-16,20H2,1H3,(H,38,44)(H,37,39,40)
• InChIKey: OYEXZDHGVURKPH-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 76.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.10
LogP ≤ 5	6.46
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-[4-(4-methylpiperazin-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[4-chloro-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 71184801) is N-[4-chloro-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[4-chloro-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide is CN1CCN(c2ccc(Nc3ncc4c(n3)CCN(c3cc(NC(=O)c5cccc(C(F)(F)F)c5)ccc3Cl)C4)cc2)CC1.

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

The InChIKey is OYEXZDHGVURKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClF3N7O/c1-41-13-15-42(16-14-41)26-8-5-24(6-9-26)39-31-37-19-22-20-43(12-11-28(22)40-31)29-18-25(7-10-27(29)33)38-30(44)21-3-2-4-23(17-21)32(34,35)36/h2-10,17-19H,11-16,20H2,1H3,(H,38,44)(H,37,39,40).

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

N-[4-chloro-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 622.10 g/mol, XLogP of 6.46, 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-[4-(4-methylpiperazin-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 71184801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).