(2R)-N-(cyanomethyl)-2-[2-[[7-[(3,3-dimethyl-1-oxo-1λ6-thiacyclobut-4-en-1-yl)amino]-5-fluoroquinazolin-4-yl]amino]-5-fluorophenoxy]propanamide

C24H24F2N6O3S — CID 123894754

IUPAC(2R)-N-(cyanomethyl)-2-[2-[[7-[(3,3-dimethyl-1-oxo-1λ6-thiacyclobut-4-en-1-yl)amino]-5-fluoroquinazolin-4-yl]amino]-5-fluorophenoxy]propanamide
SMILESC[C@@H](Oc1cc(F)ccc1Nc1ncnc2cc(NS3(=O)=CC(C)(C)C3)cc(F)c12)C(=O)NCC#N
InChIInChI=1S/C24H24F2N6O3S/c1-14(23(33)28-7-6-27)35-20-8-15(25)4-5-18(20)31-22-21-17(26)9-16(10-19(21)29-13-30-22)32-36(34)11-24(2,3)12-36/h4-5,8-11,13-14H,7,12H2,1-3H3,(H,28,33)(H,32,34)(H,29,30,31)/t14-,36?/m1/s1
InChIKeyYQEOTNRWKALHNO-NWAYQTQBSA-N
MW514.56 g/mol
LogP3.51
Rot. Bonds8

About (2R)-N-(cyanomethyl)-2-[2-[[7-[(3,3-dimethyl-1-oxo-1λ6-thiacyclobut-4-en-1-yl)amino]-5-fluoroquinazolin-4-yl]amino]-5-fluorophenoxy]propanamide

(2R)-N-(cyanomethyl)-2-[2-[[7-[(3,3-dimethyl-1-oxo-1λ6-thiacyclobut-4-en-1-yl)amino]-5-fluoroquinazolin-4-yl]amino]-5-fluorophenoxy]propanamide (PubChem CID 123894754) has the molecular formula C24H24F2N6O3S and a molecular weight of 514.56 g/mol. Its IUPAC name is (2R)-N-(cyanomethyl)-2-[2-[[7-[(3,3-dimethyl-1-oxo-1λ6-thiacyclobut-4-en-1-yl)amino]-5-fluoroquinazolin-4-yl]amino]-5-fluorophenoxy]propanamide.

Molecular Properties

Compound Name(2R)-N-(cyanomethyl)-2-[2-[[7-[(3,3-dimethyl-1-oxo-1λ6-thiacyclobut-4-en-1-yl)amino]-5-fluoroquinazolin-4-yl]amino]-5-fluorophenoxy]propanamide
PubChem CID123894754
Molecular FormulaC24H24F2N6O3S
Molecular Weight514.56 g/mol
Exact Mass514.16
IUPAC Name(2R)-N-(cyanomethyl)-2-[2-[[7-[(3,3-dimethyl-1-oxo-1λ6-thiacyclobut-4-en-1-yl)amino]-5-fluoroquinazolin-4-yl]amino]-5-fluorophenoxy]propanamide
SMILESC[C@@H](Oc1cc(F)ccc1Nc1ncnc2cc(NS3(=O)=CC(C)(C)C3)cc(F)c12)C(=O)NCC#N
InChIInChI=1S/C24H24F2N6O3S/c1-14(23(33)28-7-6-27)35-20-8-15(25)4-5-18(20)31-22-21-17(26)9-16(10-19(21)29-13-30-22)32-36(34)11-24(2,3)12-36/h4-5,8-11,13-14H,7,12H2,1-3H3,(H,28,33)(H,32,34)(H,29,30,31)/t14-,36?/m1/s1
InChIKeyYQEOTNRWKALHNO-NWAYQTQBSA-N
XLogP3.51
TPSA129.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.56
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (2R)-N-(cyanomethyl)-2-[2-[[7-[(3,3-dimethyl-1-oxo-1λ6-thiacyclobut-4-en-1-yl)amino]-5-fluoroquinazolin-4-yl]amino]-5-fluorophenoxy]propanamide with MolForge

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

Launch Full Analysis

Related Compounds

2-[2-[(7-bromo-5-methoxyquinazolin-4-yl)amino]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)propanamide
CID 123694247
(2R)-2-[2-[(7-bromo-5-methoxyquinazolin-4-yl)amino]-5-fluorophenoxy]-N-(2,2-difluoropropyl)propanamide
CID 163867053
(2R)-2-[2-[[5-cyclopropyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)propanamide
CID 123347769
N-[(1R)-1-cyanoethyl]-2-[5-fluoro-2-[[5-fluoro-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]acetamide
CID 144764617
(2R)-2-[2-[(7-bromo-6-methoxy-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]propanoic acid
CID 130404372
(2R)-2-[5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenoxy]-1-piperidin-1-ylpropan-1-one
CID 123479589
2-[7-bromo-4-[4-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)anilino]-5-methylquinazolin-6-yl]acetic acid
CID 137369389
4-[2-[1-(2-aminoethylamino)-1-oxopropan-2-yl]oxy-4-fluoroanilino]-N-(2-hydroxyethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 58413233
N-(2,2-difluoroethyl)-2-[5-fluoro-2-[[5-fluoro-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]acetamide
CID 134269553
(2-amino-2-oxoethyl) 4-[2-[1-(2-aminoethylamino)-1-oxopropan-2-yl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 67393685
4-[2-(1-carboxyethoxy)-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 141309514
7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-fluoro-N-[4-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]quinazolin-4-amine;7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-fluoro-N-[4-fluoro-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]quinazolin-4-amine
CID 158730802

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(cyanomethyl)-2-[2-[[7-[(3,3-dimethyl-1-oxo-1λ6-thiacyclobut-4-en-1-yl)amino]-5-fluoroquinazolin-4-yl]amino]-5-fluorophenoxy]propanamide?
The IUPAC name of (2R)-N-(cyanomethyl)-2-[2-[[7-[(3,3-dimethyl-1-oxo-1λ6-thiacyclobut-4-en-1-yl)amino]-5-fluoroquinazolin-4-yl]amino]-5-fluorophenoxy]propanamide (CID 123894754) is (2R)-N-(cyanomethyl)-2-[2-[[7-[(3,3-dimethyl-1-oxo-1λ6-thiacyclobut-4-en-1-yl)amino]-5-fluoroquinazolin-4-yl]amino]-5-fluorophenoxy]propanamide.
What is the SMILES notation for (2R)-N-(cyanomethyl)-2-[2-[[7-[(3,3-dimethyl-1-oxo-1λ6-thiacyclobut-4-en-1-yl)amino]-5-fluoroquinazolin-4-yl]amino]-5-fluorophenoxy]propanamide?
The canonical SMILES for (2R)-N-(cyanomethyl)-2-[2-[[7-[(3,3-dimethyl-1-oxo-1λ6-thiacyclobut-4-en-1-yl)amino]-5-fluoroquinazolin-4-yl]amino]-5-fluorophenoxy]propanamide is C[C@@H](Oc1cc(F)ccc1Nc1ncnc2cc(NS3(=O)=CC(C)(C)C3)cc(F)c12)C(=O)NCC#N.
What is the InChIKey of (2R)-N-(cyanomethyl)-2-[2-[[7-[(3,3-dimethyl-1-oxo-1λ6-thiacyclobut-4-en-1-yl)amino]-5-fluoroquinazolin-4-yl]amino]-5-fluorophenoxy]propanamide?
The InChIKey is YQEOTNRWKALHNO-NWAYQTQBSA-N. The full InChI is InChI=1S/C24H24F2N6O3S/c1-14(23(33)28-7-6-27)35-20-8-15(25)4-5-18(20)31-22-21-17(26)9-16(10-19(21)29-13-30-22)32-36(34)11-24(2,3)12-36/h4-5,8-11,13-14H,7,12H2,1-3H3,(H,28,33)(H,32,34)(H,29,30,31)/t14-,36?/m1/s1.
What are the key properties of (2R)-N-(cyanomethyl)-2-[2-[[7-[(3,3-dimethyl-1-oxo-1λ6-thiacyclobut-4-en-1-yl)amino]-5-fluoroquinazolin-4-yl]amino]-5-fluorophenoxy]propanamide?
(2R)-N-(cyanomethyl)-2-[2-[[7-[(3,3-dimethyl-1-oxo-1λ6-thiacyclobut-4-en-1-yl)amino]-5-fluoroquinazolin-4-yl]amino]-5-fluorophenoxy]propanamide has a molecular weight of 514.56 g/mol, XLogP of 3.51, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(cyanomethyl)-2-[2-[[7-[(3,3-dimethyl-1-oxo-1λ6-thiacyclobut-4-en-1-yl)amino]-5-fluoroquinazolin-4-yl]amino]-5-fluorophenoxy]propanamide is sourced from PubChem (CID 123894754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).