2,5-dichloro-4-[[5-chloro-2-[(2-methyl-3-oxo-4,5-dihydro-1H-2-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]thiophene-3-carboxylic acid

C20H16Cl3N5O3S — CID 123926010

IUPAC2,5-dichloro-4-[[5-chloro-2-[(2-methyl-3-oxo-4,5-dihydro-1H-2-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]thiophene-3-carboxylic acid
SMILESCN1Cc2cc(Nc3ncc(Cl)c(Nc4c(Cl)sc(Cl)c4C(=O)O)n3)ccc2CCC1=O
InChIInChI=1S/C20H16Cl3N5O3S/c1-28-8-10-6-11(4-2-9(10)3-5-13(28)29)25-20-24-7-12(21)18(27-20)26-15-14(19(30)31)16(22)32-17(15)23/h2,4,6-7H,3,5,8H2,1H3,(H,30,31)(H2,24,25,26,27)
InChIKeyOLYGLZUQAFVKBV-UHFFFAOYSA-N
MW512.81 g/mol
LogP5.59
Rot. Bonds5

About 2,5-dichloro-4-[[5-chloro-2-[(2-methyl-3-oxo-4,5-dihydro-1H-2-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]thiophene-3-carboxylic acid

2,5-dichloro-4-[[5-chloro-2-[(2-methyl-3-oxo-4,5-dihydro-1H-2-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]thiophene-3-carboxylic acid (PubChem CID 123926010) has the molecular formula C20H16Cl3N5O3S and a molecular weight of 512.81 g/mol. Its IUPAC name is 2,5-dichloro-4-[[5-chloro-2-[(2-methyl-3-oxo-4,5-dihydro-1H-2-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2,5-dichloro-4-[[5-chloro-2-[(2-methyl-3-oxo-4,5-dihydro-1H-2-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]thiophene-3-carboxylic acid
PubChem CID123926010
Molecular FormulaC20H16Cl3N5O3S
Molecular Weight512.81 g/mol
Exact Mass511.00
IUPAC Name2,5-dichloro-4-[[5-chloro-2-[(2-methyl-3-oxo-4,5-dihydro-1H-2-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]thiophene-3-carboxylic acid
SMILESCN1Cc2cc(Nc3ncc(Cl)c(Nc4c(Cl)sc(Cl)c4C(=O)O)n3)ccc2CCC1=O
InChIInChI=1S/C20H16Cl3N5O3S/c1-28-8-10-6-11(4-2-9(10)3-5-13(28)29)25-20-24-7-12(21)18(27-20)26-15-14(19(30)31)16(22)32-17(15)23/h2,4,6-7H,3,5,8H2,1H3,(H,30,31)(H2,24,25,26,27)
InChIKeyOLYGLZUQAFVKBV-UHFFFAOYSA-N
XLogP5.59
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.81
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2,5-dichloro-4-[[5-chloro-2-[(2-methyl-3-oxo-4,5-dihydro-1H-2-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]thiophene-3-carboxylic acid 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

5-[[5-chloro-2-[(3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-1-methylpyrazole-4-carboxylic acid
CID 123433099
3-[[5-chloro-4-[2-(1-methylimidazol-2-yl)anilino]pyrimidin-2-yl]amino]-5,6,8,9-tetrahydrobenzo[7]annulen-7-one
CID 66830561
2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-3,5-difluoro-N-methylbenzamide
CID 66830020
2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]benzamide
CID 25157323
7-[[5-chloro-4-(thiophen-2-ylamino)pyrimidin-2-yl]amino]-1-methyl-4,5-dihydro-3H-1-benzazepin-2-one
CID 154035625
2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-N-(cyanomethyl)-3-methoxybenzamide
CID 87172151
2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 25158228
2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 66830286
2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3,1-benzoxazepin-7-yl)amino]pyrimidin-4-yl]amino]-N,6-dimethylbenzamide
CID 66829613
5-chloro-2-N-(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 131729555
2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-(cyanomethyl)-3-methoxybenzamide
CID 87172122
2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3,1-benzoxazepin-7-yl)amino]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide
CID 66829686

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-4-[[5-chloro-2-[(2-methyl-3-oxo-4,5-dihydro-1H-2-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]thiophene-3-carboxylic acid?
The IUPAC name of 2,5-dichloro-4-[[5-chloro-2-[(2-methyl-3-oxo-4,5-dihydro-1H-2-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]thiophene-3-carboxylic acid (CID 123926010) is 2,5-dichloro-4-[[5-chloro-2-[(2-methyl-3-oxo-4,5-dihydro-1H-2-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 2,5-dichloro-4-[[5-chloro-2-[(2-methyl-3-oxo-4,5-dihydro-1H-2-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]thiophene-3-carboxylic acid?
The canonical SMILES for 2,5-dichloro-4-[[5-chloro-2-[(2-methyl-3-oxo-4,5-dihydro-1H-2-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]thiophene-3-carboxylic acid is CN1Cc2cc(Nc3ncc(Cl)c(Nc4c(Cl)sc(Cl)c4C(=O)O)n3)ccc2CCC1=O.
What is the InChIKey of 2,5-dichloro-4-[[5-chloro-2-[(2-methyl-3-oxo-4,5-dihydro-1H-2-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]thiophene-3-carboxylic acid?
The InChIKey is OLYGLZUQAFVKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl3N5O3S/c1-28-8-10-6-11(4-2-9(10)3-5-13(28)29)25-20-24-7-12(21)18(27-20)26-15-14(19(30)31)16(22)32-17(15)23/h2,4,6-7H,3,5,8H2,1H3,(H,30,31)(H2,24,25,26,27).
What are the key properties of 2,5-dichloro-4-[[5-chloro-2-[(2-methyl-3-oxo-4,5-dihydro-1H-2-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]thiophene-3-carboxylic acid?
2,5-dichloro-4-[[5-chloro-2-[(2-methyl-3-oxo-4,5-dihydro-1H-2-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]thiophene-3-carboxylic acid has a molecular weight of 512.81 g/mol, XLogP of 5.59, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-4-[[5-chloro-2-[(2-methyl-3-oxo-4,5-dihydro-1H-2-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 123926010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).