N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(8H-pyrrolo[3,2-g]quinazolin-4-yloxy)benzamide

C32H31F3N6O2 — CID 169304271

About N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(8H-pyrrolo[3,2-g]quinazolin-4-yloxy)benzamide

N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(8H-pyrrolo[3,2-g]quinazolin-4-yloxy)benzamide (PubChem CID 169304271) has the molecular formula C32H31F3N6O2 and a molecular weight of 588.63 g/mol. Its IUPAC name is N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(8H-pyrrolo[3,2-g]quinazolin-4-yloxy)benzamide.

Molecular Properties

• Compound Name: N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(8H-pyrrolo[3,2-g]quinazolin-4-yloxy)benzamide
• PubChem CID: 169304271
• Molecular Formula: C32H31F3N6O2
• Molecular Weight: 588.63 g/mol
• Exact Mass: 588.25
• IUPAC Name: N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(8H-pyrrolo[3,2-g]quinazolin-4-yloxy)benzamide
• SMILES: CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4ncnc5cc6[nH]ccc6cc45)c3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C32H31F3N6O2/c1-3-40-10-12-41(13-11-40)18-23-6-7-24(16-26(23)32(33,34)35)39-30(42)22-5-4-20(2)29(15-22)43-31-25-14-21-8-9-36-27(21)17-28(25)37-19-38-31/h4-9,14-17,19,36H,3,10-13,18H2,1-2H3,(H,39,42)
• InChIKey: OQUQGKRBYDLMKH-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 86.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.63
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(8H-pyrrolo[3,2-g]quinazolin-4-yloxy)benzamide?

The IUPAC name of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(8H-pyrrolo[3,2-g]quinazolin-4-yloxy)benzamide (CID 169304271) is N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(8H-pyrrolo[3,2-g]quinazolin-4-yloxy)benzamide.

What is the SMILES notation for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(8H-pyrrolo[3,2-g]quinazolin-4-yloxy)benzamide?

The canonical SMILES for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(8H-pyrrolo[3,2-g]quinazolin-4-yloxy)benzamide is CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4ncnc5cc6[nH]ccc6cc45)c3)cc2C(F)(F)F)CC1.

What is the InChIKey of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(8H-pyrrolo[3,2-g]quinazolin-4-yloxy)benzamide?

The InChIKey is OQUQGKRBYDLMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N6O2/c1-3-40-10-12-41(13-11-40)18-23-6-7-24(16-26(23)32(33,34)35)39-30(42)22-5-4-20(2)29(15-22)43-31-25-14-21-8-9-36-27(21)17-28(25)37-19-38-31/h4-9,14-17,19,36H,3,10-13,18H2,1-2H3,(H,39,42).

What are the key properties of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(8H-pyrrolo[3,2-g]quinazolin-4-yloxy)benzamide?

N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(8H-pyrrolo[3,2-g]quinazolin-4-yloxy)benzamide has a molecular weight of 588.63 g/mol, XLogP of 6.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(8H-pyrrolo[3,2-g]quinazolin-4-yloxy)benzamide is sourced from PubChem (CID 169304271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).