N-[5-[8-[2-[(4-aminocyclohexyl)amino]ethyl]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide

C35H44F3N9O — CID 139465070

About N-[5-[8-[2-[(4-aminocyclohexyl)amino]ethyl]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide

N-[5-[8-[2-[(4-aminocyclohexyl)amino]ethyl]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide (PubChem CID 139465070) has the molecular formula C35H44F3N9O and a molecular weight of 663.79 g/mol. Its IUPAC name is N-[5-[8-[2-[(4-aminocyclohexyl)amino]ethyl]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: N-[5-[8-[2-[(4-aminocyclohexyl)amino]ethyl]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 139465070
• Molecular Formula: C35H44F3N9O
• Molecular Weight: 663.79 g/mol
• Exact Mass: 663.36
• IUPAC Name: N-[5-[8-[2-[(4-aminocyclohexyl)amino]ethyl]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide
• SMILES: CN1CCN(Cc2ccc(CC(=O)Nc3cc(-c4cc(CCNC5CCC(N)CC5)c5ncncc5c4)n(C)n3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C35H44F3N9O/c1-45-11-13-47(14-12-45)21-25-4-3-23(15-30(25)35(36,37)38)16-33(48)43-32-19-31(46(2)44-32)26-17-24(34-27(18-26)20-40-22-42-34)9-10-41-29-7-5-28(39)6-8-29/h3-4,15,17-20,22,28-29,41H,5-14,16,21,39H2,1-2H3,(H,43,44,48)
• InChIKey: GZKNAGVZVAUXDA-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 117.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	663.79
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[5-[8-[2-[(4-aminocyclohexyl)amino]ethyl]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of N-[5-[8-[2-[(4-aminocyclohexyl)amino]ethyl]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide (CID 139465070) is N-[5-[8-[2-[(4-aminocyclohexyl)amino]ethyl]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for N-[5-[8-[2-[(4-aminocyclohexyl)amino]ethyl]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for N-[5-[8-[2-[(4-aminocyclohexyl)amino]ethyl]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide is CN1CCN(Cc2ccc(CC(=O)Nc3cc(-c4cc(CCNC5CCC(N)CC5)c5ncncc5c4)n(C)n3)cc2C(F)(F)F)CC1.

What is the InChIKey of N-[5-[8-[2-[(4-aminocyclohexyl)amino]ethyl]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide?

The InChIKey is GZKNAGVZVAUXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44F3N9O/c1-45-11-13-47(14-12-45)21-25-4-3-23(15-30(25)35(36,37)38)16-33(48)43-32-19-31(46(2)44-32)26-17-24(34-27(18-26)20-40-22-42-34)9-10-41-29-7-5-28(39)6-8-29/h3-4,15,17-20,22,28-29,41H,5-14,16,21,39H2,1-2H3,(H,43,44,48).

What are the key properties of N-[5-[8-[2-[(4-aminocyclohexyl)amino]ethyl]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide?

N-[5-[8-[2-[(4-aminocyclohexyl)amino]ethyl]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 663.79 g/mol, XLogP of 4.38, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[8-[2-[(4-aminocyclohexyl)amino]ethyl]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 139465070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).