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

C31H26FN5O2 — CID 141365987

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

4-[3-[(7-fluoroquinazolin-4-yl)amino]-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide (PubChem CID 141365987) has the molecular formula C31H26FN5O2 and a molecular weight of 519.58 g/mol. Its IUPAC name is 4-[3-[(7-fluoroquinazolin-4-yl)amino]-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide.

Molecular Properties

• Compound Name: 4-[3-[(7-fluoroquinazolin-4-yl)amino]-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide
• PubChem CID: 141365987
• Molecular Formula: C31H26FN5O2
• Molecular Weight: 519.58 g/mol
• Exact Mass: 519.21
• IUPAC Name: 4-[3-[(7-fluoroquinazolin-4-yl)amino]-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide
• SMILES: Cc1c(Nc2ncnc3cc(F)ccc23)cccc1-c1ccc(C(N)=O)c2[nH]c3cc(C(C)(C)O)ccc3c12
• InChI: InChI=1S/C31H26FN5O2/c1-16-19(5-4-6-24(16)37-30-22-10-8-18(32)14-25(22)34-15-35-30)20-11-12-23(29(33)38)28-27(20)21-9-7-17(31(2,3)39)13-26(21)36-28/h4-15,36,39H,1-3H3,(H2,33,38)(H,34,35,37)
• InChIKey: LCSWZWYPCOKPOZ-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 116.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.58
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[3-[(7-fluoroquinazolin-4-yl)amino]-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide (CID 141365987) is 4-[3-[(7-fluoroquinazolin-4-yl)amino]-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide.

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

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

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

The InChIKey is LCSWZWYPCOKPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26FN5O2/c1-16-19(5-4-6-24(16)37-30-22-10-8-18(32)14-25(22)34-15-35-30)20-11-12-23(29(33)38)28-27(20)21-9-7-17(31(2,3)39)13-26(21)36-28/h4-15,36,39H,1-3H3,(H2,33,38)(H,34,35,37).

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

4-[3-[(7-fluoroquinazolin-4-yl)amino]-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide has a molecular weight of 519.58 g/mol, XLogP of 6.45, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(7-fluoroquinazolin-4-yl)amino]-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide is sourced from PubChem (CID 141365987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).