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

C31H26FN5O2 — CID 141365987

IUPAC4-[3-[(7-fluoroquinazolin-4-yl)amino]-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide
SMILESCc1c(Nc2ncnc3cc(F)ccc23)cccc1-c1ccc(C(N)=O)c2[nH]c3cc(C(C)(C)O)ccc3c12
InChIInChI=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)
InChIKeyLCSWZWYPCOKPOZ-UHFFFAOYSA-N
MW519.58 g/mol
LogP6.45
Rot. Bonds5

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 Name4-[3-[(7-fluoroquinazolin-4-yl)amino]-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide
PubChem CID141365987
Molecular FormulaC31H26FN5O2
Molecular Weight519.58 g/mol
Exact Mass519.21
IUPAC Name4-[3-[(7-fluoroquinazolin-4-yl)amino]-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide
SMILESCc1c(Nc2ncnc3cc(F)ccc23)cccc1-c1ccc(C(N)=O)c2[nH]c3cc(C(C)(C)O)ccc3c12
InChIInChI=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)
InChIKeyLCSWZWYPCOKPOZ-UHFFFAOYSA-N
XLogP6.45
TPSA116.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.58
LogP ≤ 56.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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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).