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

C33H31ClF3N7O2 — CID 53372348

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

N-[4-chloro-3-[2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 53372348) has the molecular formula C33H31ClF3N7O2 and a molecular weight of 650.11 g/mol. Its IUPAC name is N-[4-chloro-3-[2-[4-[(4-methylpiperazin-1-yl)methyl]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-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 53372348
• Molecular Formula: C33H31ClF3N7O2
• Molecular Weight: 650.11 g/mol
• Exact Mass: 649.22
• IUPAC Name: N-[4-chloro-3-[2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide
• SMILES: CN1CCN(Cc2ccc(Nc3ncc4c(n3)CCN(c3cc(NC(=O)c5cccc(C(F)(F)F)c5)ccc3Cl)C4=O)cc2)CC1
• InChI: InChI=1S/C33H31ClF3N7O2/c1-42-13-15-43(16-14-42)20-21-5-7-24(8-6-21)40-32-38-19-26-28(41-32)11-12-44(31(26)46)29-18-25(9-10-27(29)34)39-30(45)22-3-2-4-23(17-22)33(35,36)37/h2-10,17-19H,11-16,20H2,1H3,(H,39,45)(H,38,40,41)
• InChIKey: FZAJJLSXVPASPF-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 93.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.11
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[2-[4-[(4-methylpiperazin-1-yl)methyl]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-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 53372348) is N-[4-chloro-3-[2-[4-[(4-methylpiperazin-1-yl)methyl]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-[4-[(4-methylpiperazin-1-yl)methyl]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-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide is CN1CCN(Cc2ccc(Nc3ncc4c(n3)CCN(c3cc(NC(=O)c5cccc(C(F)(F)F)c5)ccc3Cl)C4=O)cc2)CC1.

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

The InChIKey is FZAJJLSXVPASPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClF3N7O2/c1-42-13-15-43(16-14-42)20-21-5-7-24(8-6-21)40-32-38-19-26-28(41-32)11-12-44(31(26)46)29-18-25(9-10-27(29)34)39-30(45)22-3-2-4-23(17-22)33(35,36)37/h2-10,17-19H,11-16,20H2,1H3,(H,39,45)(H,38,40,41).

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

N-[4-chloro-3-[2-[4-[(4-methylpiperazin-1-yl)methyl]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 6.09, 7 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)methyl]anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 53372348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).