2-(3-fluoro-5-methylanilino)-4-[[(1R)-1-thiophen-2-ylethyl]amino]quinazoline-8-carbonitrile

C22H18FN5S — CID 155046235

IUPAC2-(3-fluoro-5-methylanilino)-4-[[(1R)-1-thiophen-2-ylethyl]amino]quinazoline-8-carbonitrile
SMILESCc1cc(F)cc(Nc2nc(N[C@H](C)c3cccs3)c3cccc(C#N)c3n2)c1
InChIInChI=1S/C22H18FN5S/c1-13-9-16(23)11-17(10-13)26-22-27-20-15(12-24)5-3-6-18(20)21(28-22)25-14(2)19-7-4-8-29-19/h3-11,14H,1-2H3,(H2,25,26,27,28)/t14-/m1/s1
InChIKeyATLWZNNVGPMSFM-CQSZACIVSA-N
MW403.49 g/mol
LogP5.93
Rot. Bonds5

About 2-(3-fluoro-5-methylanilino)-4-[[(1R)-1-thiophen-2-ylethyl]amino]quinazoline-8-carbonitrile

2-(3-fluoro-5-methylanilino)-4-[[(1R)-1-thiophen-2-ylethyl]amino]quinazoline-8-carbonitrile (PubChem CID 155046235) has the molecular formula C22H18FN5S and a molecular weight of 403.49 g/mol. Its IUPAC name is 2-(3-fluoro-5-methylanilino)-4-[[(1R)-1-thiophen-2-ylethyl]amino]quinazoline-8-carbonitrile.

Molecular Properties

Compound Name2-(3-fluoro-5-methylanilino)-4-[[(1R)-1-thiophen-2-ylethyl]amino]quinazoline-8-carbonitrile
PubChem CID155046235
Molecular FormulaC22H18FN5S
Molecular Weight403.49 g/mol
Exact Mass403.13
IUPAC Name2-(3-fluoro-5-methylanilino)-4-[[(1R)-1-thiophen-2-ylethyl]amino]quinazoline-8-carbonitrile
SMILESCc1cc(F)cc(Nc2nc(N[C@H](C)c3cccs3)c3cccc(C#N)c3n2)c1
InChIInChI=1S/C22H18FN5S/c1-13-9-16(23)11-17(10-13)26-22-27-20-15(12-24)5-3-6-18(20)21(28-22)25-14(2)19-7-4-8-29-19/h3-11,14H,1-2H3,(H2,25,26,27,28)/t14-/m1/s1
InChIKeyATLWZNNVGPMSFM-CQSZACIVSA-N
XLogP5.93
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.49
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(3-fluoro-5-methylanilino)-4-[[(1R)-1-thiophen-2-ylethyl]amino]quinazoline-8-carbonitrile 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 2-(3-fluoro-5-methylanilino)-4-[[(1R)-1-thiophen-2-ylethyl]amino]quinazoline-8-carbonitrile?
The IUPAC name of 2-(3-fluoro-5-methylanilino)-4-[[(1R)-1-thiophen-2-ylethyl]amino]quinazoline-8-carbonitrile (CID 155046235) is 2-(3-fluoro-5-methylanilino)-4-[[(1R)-1-thiophen-2-ylethyl]amino]quinazoline-8-carbonitrile.
What is the SMILES notation for 2-(3-fluoro-5-methylanilino)-4-[[(1R)-1-thiophen-2-ylethyl]amino]quinazoline-8-carbonitrile?
The canonical SMILES for 2-(3-fluoro-5-methylanilino)-4-[[(1R)-1-thiophen-2-ylethyl]amino]quinazoline-8-carbonitrile is Cc1cc(F)cc(Nc2nc(N[C@H](C)c3cccs3)c3cccc(C#N)c3n2)c1.
What is the InChIKey of 2-(3-fluoro-5-methylanilino)-4-[[(1R)-1-thiophen-2-ylethyl]amino]quinazoline-8-carbonitrile?
The InChIKey is ATLWZNNVGPMSFM-CQSZACIVSA-N. The full InChI is InChI=1S/C22H18FN5S/c1-13-9-16(23)11-17(10-13)26-22-27-20-15(12-24)5-3-6-18(20)21(28-22)25-14(2)19-7-4-8-29-19/h3-11,14H,1-2H3,(H2,25,26,27,28)/t14-/m1/s1.
What are the key properties of 2-(3-fluoro-5-methylanilino)-4-[[(1R)-1-thiophen-2-ylethyl]amino]quinazoline-8-carbonitrile?
2-(3-fluoro-5-methylanilino)-4-[[(1R)-1-thiophen-2-ylethyl]amino]quinazoline-8-carbonitrile has a molecular weight of 403.49 g/mol, XLogP of 5.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-5-methylanilino)-4-[[(1R)-1-thiophen-2-ylethyl]amino]quinazoline-8-carbonitrile is sourced from PubChem (CID 155046235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).