4-amino-2-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]quinazoline-8-carboxamide

C31H32F3N7O2 — CID 142783485

About 4-amino-2-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]quinazoline-8-carboxamide

4-amino-2-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]quinazoline-8-carboxamide (PubChem CID 142783485) has the molecular formula C31H32F3N7O2 and a molecular weight of 591.64 g/mol. Its IUPAC name is 4-amino-2-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]quinazoline-8-carboxamide.

Molecular Properties

• Compound Name: 4-amino-2-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]quinazoline-8-carboxamide
• PubChem CID: 142783485
• Molecular Formula: C31H32F3N7O2
• Molecular Weight: 591.64 g/mol
• Exact Mass: 591.26
• IUPAC Name: 4-amino-2-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]quinazoline-8-carboxamide
• SMILES: CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(-c4nc(N)c5cccc(C(N)=O)c5n4)c3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C31H32F3N7O2/c1-3-40-11-13-41(14-12-40)17-20-9-10-21(16-25(20)31(32,33)34)37-30(43)19-8-7-18(2)24(15-19)29-38-26-22(27(35)39-29)5-4-6-23(26)28(36)42/h4-10,15-16H,3,11-14,17H2,1-2H3,(H2,36,42)(H,37,43)(H2,35,38,39)
• InChIKey: YJSBJGHXGKCIOM-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 130.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.64
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]quinazoline-8-carboxamide?

The IUPAC name of 4-amino-2-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]quinazoline-8-carboxamide (CID 142783485) is 4-amino-2-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]quinazoline-8-carboxamide.

What is the SMILES notation for 4-amino-2-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]quinazoline-8-carboxamide?

The canonical SMILES for 4-amino-2-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]quinazoline-8-carboxamide is CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(-c4nc(N)c5cccc(C(N)=O)c5n4)c3)cc2C(F)(F)F)CC1.

What is the InChIKey of 4-amino-2-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]quinazoline-8-carboxamide?

The InChIKey is YJSBJGHXGKCIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N7O2/c1-3-40-11-13-41(14-12-40)17-20-9-10-21(16-25(20)31(32,33)34)37-30(43)19-8-7-18(2)24(15-19)29-38-26-22(27(35)39-29)5-4-6-23(26)28(36)42/h4-10,15-16H,3,11-14,17H2,1-2H3,(H2,36,42)(H,37,43)(H2,35,38,39).

What are the key properties of 4-amino-2-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]quinazoline-8-carboxamide?

4-amino-2-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]quinazoline-8-carboxamide has a molecular weight of 591.64 g/mol, XLogP of 4.69, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]quinazoline-8-carboxamide is sourced from PubChem (CID 142783485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).