3-(2-cyanopropan-2-yl)-5-fluoro-N-[3-[(7-methoxyquinazolin-4-yl)amino]-4-methylphenyl]benzamide

C27H24FN5O2 — CID 23627607

IUPAC3-(2-cyanopropan-2-yl)-5-fluoro-N-[3-[(7-methoxyquinazolin-4-yl)amino]-4-methylphenyl]benzamide
SMILESCOc1ccc2c(Nc3cc(NC(=O)c4cc(F)cc(C(C)(C)C#N)c4)ccc3C)ncnc2c1
InChIInChI=1S/C27H24FN5O2/c1-16-5-6-20(32-26(34)17-9-18(11-19(28)10-17)27(2,3)14-29)12-23(16)33-25-22-8-7-21(35-4)13-24(22)30-15-31-25/h5-13,15H,1-4H3,(H,32,34)(H,30,31,33)
InChIKeyQCKUHUGDHFOYFH-UHFFFAOYSA-N
MW469.52 g/mol
LogP5.88
Rot. Bonds6

About 3-(2-cyanopropan-2-yl)-5-fluoro-N-[3-[(7-methoxyquinazolin-4-yl)amino]-4-methylphenyl]benzamide

3-(2-cyanopropan-2-yl)-5-fluoro-N-[3-[(7-methoxyquinazolin-4-yl)amino]-4-methylphenyl]benzamide (PubChem CID 23627607) has the molecular formula C27H24FN5O2 and a molecular weight of 469.52 g/mol. Its IUPAC name is 3-(2-cyanopropan-2-yl)-5-fluoro-N-[3-[(7-methoxyquinazolin-4-yl)amino]-4-methylphenyl]benzamide.

Molecular Properties

Compound Name3-(2-cyanopropan-2-yl)-5-fluoro-N-[3-[(7-methoxyquinazolin-4-yl)amino]-4-methylphenyl]benzamide
PubChem CID23627607
Molecular FormulaC27H24FN5O2
Molecular Weight469.52 g/mol
Exact Mass469.19
IUPAC Name3-(2-cyanopropan-2-yl)-5-fluoro-N-[3-[(7-methoxyquinazolin-4-yl)amino]-4-methylphenyl]benzamide
SMILESCOc1ccc2c(Nc3cc(NC(=O)c4cc(F)cc(C(C)(C)C#N)c4)ccc3C)ncnc2c1
InChIInChI=1S/C27H24FN5O2/c1-16-5-6-20(32-26(34)17-9-18(11-19(28)10-17)27(2,3)14-29)12-23(16)33-25-22-8-7-21(35-4)13-24(22)30-15-31-25/h5-13,15H,1-4H3,(H,32,34)(H,30,31,33)
InChIKeyQCKUHUGDHFOYFH-UHFFFAOYSA-N
XLogP5.88
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.52
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-cyanopropan-2-yl)-5-fluoro-N-[3-[(7-methoxyquinazolin-4-yl)amino]-4-methylphenyl]benzamide?
The IUPAC name of 3-(2-cyanopropan-2-yl)-5-fluoro-N-[3-[(7-methoxyquinazolin-4-yl)amino]-4-methylphenyl]benzamide (CID 23627607) is 3-(2-cyanopropan-2-yl)-5-fluoro-N-[3-[(7-methoxyquinazolin-4-yl)amino]-4-methylphenyl]benzamide.
What is the SMILES notation for 3-(2-cyanopropan-2-yl)-5-fluoro-N-[3-[(7-methoxyquinazolin-4-yl)amino]-4-methylphenyl]benzamide?
The canonical SMILES for 3-(2-cyanopropan-2-yl)-5-fluoro-N-[3-[(7-methoxyquinazolin-4-yl)amino]-4-methylphenyl]benzamide is COc1ccc2c(Nc3cc(NC(=O)c4cc(F)cc(C(C)(C)C#N)c4)ccc3C)ncnc2c1.
What is the InChIKey of 3-(2-cyanopropan-2-yl)-5-fluoro-N-[3-[(7-methoxyquinazolin-4-yl)amino]-4-methylphenyl]benzamide?
The InChIKey is QCKUHUGDHFOYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN5O2/c1-16-5-6-20(32-26(34)17-9-18(11-19(28)10-17)27(2,3)14-29)12-23(16)33-25-22-8-7-21(35-4)13-24(22)30-15-31-25/h5-13,15H,1-4H3,(H,32,34)(H,30,31,33).
What are the key properties of 3-(2-cyanopropan-2-yl)-5-fluoro-N-[3-[(7-methoxyquinazolin-4-yl)amino]-4-methylphenyl]benzamide?
3-(2-cyanopropan-2-yl)-5-fluoro-N-[3-[(7-methoxyquinazolin-4-yl)amino]-4-methylphenyl]benzamide has a molecular weight of 469.52 g/mol, XLogP of 5.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyanopropan-2-yl)-5-fluoro-N-[3-[(7-methoxyquinazolin-4-yl)amino]-4-methylphenyl]benzamide is sourced from PubChem (CID 23627607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).