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

C27H24FN5O2 — CID 23627608

IUPAC3-(2-cyanopropan-2-yl)-2-fluoro-N-[3-[(7-methoxyquinazolin-4-yl)amino]-4-methylphenyl]benzamide
SMILESCOc1ccc2c(Nc3cc(NC(=O)c4cccc(C(C)(C)C#N)c4F)ccc3C)ncnc2c1
InChIInChI=1S/C27H24FN5O2/c1-16-8-9-17(32-26(34)20-6-5-7-21(24(20)28)27(2,3)14-29)12-22(16)33-25-19-11-10-18(35-4)13-23(19)30-15-31-25/h5-13,15H,1-4H3,(H,32,34)(H,30,31,33)
InChIKeyHVNNJLAQBAXXDW-UHFFFAOYSA-N
MW469.52 g/mol
LogP5.88
Rot. Bonds6

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

3-(2-cyanopropan-2-yl)-2-fluoro-N-[3-[(7-methoxyquinazolin-4-yl)amino]-4-methylphenyl]benzamide (PubChem CID 23627608) has the molecular formula C27H24FN5O2 and a molecular weight of 469.52 g/mol. Its IUPAC name is 3-(2-cyanopropan-2-yl)-2-fluoro-N-[3-[(7-methoxyquinazolin-4-yl)amino]-4-methylphenyl]benzamide.

Molecular Properties

Compound Name3-(2-cyanopropan-2-yl)-2-fluoro-N-[3-[(7-methoxyquinazolin-4-yl)amino]-4-methylphenyl]benzamide
PubChem CID23627608
Molecular FormulaC27H24FN5O2
Molecular Weight469.52 g/mol
Exact Mass469.19
IUPAC Name3-(2-cyanopropan-2-yl)-2-fluoro-N-[3-[(7-methoxyquinazolin-4-yl)amino]-4-methylphenyl]benzamide
SMILESCOc1ccc2c(Nc3cc(NC(=O)c4cccc(C(C)(C)C#N)c4F)ccc3C)ncnc2c1
InChIInChI=1S/C27H24FN5O2/c1-16-8-9-17(32-26(34)20-6-5-7-21(24(20)28)27(2,3)14-29)12-22(16)33-25-19-11-10-18(35-4)13-23(19)30-15-31-25/h5-13,15H,1-4H3,(H,32,34)(H,30,31,33)
InChIKeyHVNNJLAQBAXXDW-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyanopropan-2-yl)-2-fluoro-N-[3-[(7-methoxyquinazolin-4-yl)amino]-4-methylphenyl]benzamide?
The IUPAC name of 3-(2-cyanopropan-2-yl)-2-fluoro-N-[3-[(7-methoxyquinazolin-4-yl)amino]-4-methylphenyl]benzamide (CID 23627608) is 3-(2-cyanopropan-2-yl)-2-fluoro-N-[3-[(7-methoxyquinazolin-4-yl)amino]-4-methylphenyl]benzamide.
What is the SMILES notation for 3-(2-cyanopropan-2-yl)-2-fluoro-N-[3-[(7-methoxyquinazolin-4-yl)amino]-4-methylphenyl]benzamide?
The canonical SMILES for 3-(2-cyanopropan-2-yl)-2-fluoro-N-[3-[(7-methoxyquinazolin-4-yl)amino]-4-methylphenyl]benzamide is COc1ccc2c(Nc3cc(NC(=O)c4cccc(C(C)(C)C#N)c4F)ccc3C)ncnc2c1.
What is the InChIKey of 3-(2-cyanopropan-2-yl)-2-fluoro-N-[3-[(7-methoxyquinazolin-4-yl)amino]-4-methylphenyl]benzamide?
The InChIKey is HVNNJLAQBAXXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN5O2/c1-16-8-9-17(32-26(34)20-6-5-7-21(24(20)28)27(2,3)14-29)12-22(16)33-25-19-11-10-18(35-4)13-23(19)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)-2-fluoro-N-[3-[(7-methoxyquinazolin-4-yl)amino]-4-methylphenyl]benzamide?
3-(2-cyanopropan-2-yl)-2-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)-2-fluoro-N-[3-[(7-methoxyquinazolin-4-yl)amino]-4-methylphenyl]benzamide is sourced from PubChem (CID 23627608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).