4-[3-[(7-fluoroquinazolin-4-yl)amino]-2-methylphenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide

C34H30FN7O2 — CID 141366138

About 4-[3-[(7-fluoroquinazolin-4-yl)amino]-2-methylphenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide

4-[3-[(7-fluoroquinazolin-4-yl)amino]-2-methylphenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide (PubChem CID 141366138) has the molecular formula C34H30FN7O2 and a molecular weight of 587.66 g/mol. Its IUPAC name is 4-[3-[(7-fluoroquinazolin-4-yl)amino]-2-methylphenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide.

Molecular Properties

• Compound Name: 4-[3-[(7-fluoroquinazolin-4-yl)amino]-2-methylphenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide
• PubChem CID: 141366138
• Molecular Formula: C34H30FN7O2
• Molecular Weight: 587.66 g/mol
• Exact Mass: 587.24
• IUPAC Name: 4-[3-[(7-fluoroquinazolin-4-yl)amino]-2-methylphenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide
• SMILES: Cc1c(Nc2ncnc3cc(F)ccc23)cccc1-c1ccc(C(N)=O)c2[nH]c3cc(C(=O)N4CCN(C)CC4)ccc3c12
• InChI: InChI=1S/C34H30FN7O2/c1-19-22(4-3-5-27(19)40-33-25-9-7-21(35)17-28(25)37-18-38-33)23-10-11-26(32(36)43)31-30(23)24-8-6-20(16-29(24)39-31)34(44)42-14-12-41(2)13-15-42/h3-11,16-18,39H,12-15H2,1-2H3,(H2,36,43)(H,37,38,40)
• InChIKey: WVKJZKRDGXKKCS-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 120.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.66
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(7-fluoroquinazolin-4-yl)amino]-2-methylphenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide?

The IUPAC name of 4-[3-[(7-fluoroquinazolin-4-yl)amino]-2-methylphenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide (CID 141366138) is 4-[3-[(7-fluoroquinazolin-4-yl)amino]-2-methylphenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide.

What is the SMILES notation for 4-[3-[(7-fluoroquinazolin-4-yl)amino]-2-methylphenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide?

The canonical SMILES for 4-[3-[(7-fluoroquinazolin-4-yl)amino]-2-methylphenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide is Cc1c(Nc2ncnc3cc(F)ccc23)cccc1-c1ccc(C(N)=O)c2[nH]c3cc(C(=O)N4CCN(C)CC4)ccc3c12.

What is the InChIKey of 4-[3-[(7-fluoroquinazolin-4-yl)amino]-2-methylphenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide?

The InChIKey is WVKJZKRDGXKKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30FN7O2/c1-19-22(4-3-5-27(19)40-33-25-9-7-21(35)17-28(25)37-18-38-33)23-10-11-26(32(36)43)31-30(23)24-8-6-20(16-29(24)39-31)34(44)42-14-12-41(2)13-15-42/h3-11,16-18,39H,12-15H2,1-2H3,(H2,36,43)(H,37,38,40).

What are the key properties of 4-[3-[(7-fluoroquinazolin-4-yl)amino]-2-methylphenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide?

4-[3-[(7-fluoroquinazolin-4-yl)amino]-2-methylphenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide has a molecular weight of 587.66 g/mol, XLogP of 5.61, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(7-fluoroquinazolin-4-yl)amino]-2-methylphenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide is sourced from PubChem (CID 141366138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).