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

C34H30FN7O2 — CID 141366138

IUPAC4-[3-[(7-fluoroquinazolin-4-yl)amino]-2-methylphenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide
SMILESCc1c(Nc2ncnc3cc(F)ccc23)cccc1-c1ccc(C(N)=O)c2[nH]c3cc(C(=O)N4CCN(C)CC4)ccc3c12
InChIInChI=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)
InChIKeyWVKJZKRDGXKKCS-UHFFFAOYSA-N
MW587.66 g/mol
LogP5.61
Rot. Bonds5

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 Name4-[3-[(7-fluoroquinazolin-4-yl)amino]-2-methylphenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide
PubChem CID141366138
Molecular FormulaC34H30FN7O2
Molecular Weight587.66 g/mol
Exact Mass587.24
IUPAC Name4-[3-[(7-fluoroquinazolin-4-yl)amino]-2-methylphenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide
SMILESCc1c(Nc2ncnc3cc(F)ccc23)cccc1-c1ccc(C(N)=O)c2[nH]c3cc(C(=O)N4CCN(C)CC4)ccc3c12
InChIInChI=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)
InChIKeyWVKJZKRDGXKKCS-UHFFFAOYSA-N
XLogP5.61
TPSA120.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.66
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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).