2-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide

C23H28ClN7O4S2 — CID 118713268

IUPAC2-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2nc(C(=O)NCCN3CCOCC3)cs2)ncc1Cl
InChIInChI=1S/C23H28ClN7O4S2/c1-15(2)37(33,34)19-6-4-3-5-17(19)27-20-16(24)13-26-22(29-20)30-23-28-18(14-36-23)21(32)25-7-8-31-9-11-35-12-10-31/h3-6,13-15H,7-12H2,1-2H3,(H,25,32)(H2,26,27,28,29,30)
InChIKeyOVOJQDBCGZKMOU-UHFFFAOYSA-N
MW566.11 g/mol
LogP3.32
Rot. Bonds10

About 2-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide

2-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide (PubChem CID 118713268) has the molecular formula C23H28ClN7O4S2 and a molecular weight of 566.11 g/mol. Its IUPAC name is 2-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide
PubChem CID118713268
Molecular FormulaC23H28ClN7O4S2
Molecular Weight566.11 g/mol
Exact Mass565.13
IUPAC Name2-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2nc(C(=O)NCCN3CCOCC3)cs2)ncc1Cl
InChIInChI=1S/C23H28ClN7O4S2/c1-15(2)37(33,34)19-6-4-3-5-17(19)27-20-16(24)13-26-22(29-20)30-23-28-18(14-36-23)21(32)25-7-8-31-9-11-35-12-10-31/h3-6,13-15H,7-12H2,1-2H3,(H,25,32)(H2,26,27,28,29,30)
InChIKeyOVOJQDBCGZKMOU-UHFFFAOYSA-N
XLogP3.32
TPSA138.44 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.11
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 2-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide with MolForge

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Related Compounds

2-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-1,3-thiazole-4-carboxamide
CID 118713267
N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-morpholin-4-ylacetamide
CID 118722223
5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(morpholin-4-ylmethyl)-4-(propan-2-yloxymethyl)benzamide
CID 123745463
4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]benzoic acid
CID 155549635
3-[2-[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethoxy]ethoxy]propanoic acid
CID 163276236
2-[7-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-8-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanol
CID 122186949
5-chloro-2-N-(4-methoxy-7-morpholin-4-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 131729600
3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-6-(2-fluoroethyl)-1,5,7,8-tetrahydro-1,6-naphthyridin-2-one
CID 167216724
2-(2-chloroanilino)-N-(2-morpholin-4-ylethyl)pyrimidine-4-carboxamide
CID 109301626
5-chloro-2-N-(2,5-dimethylpyrazol-3-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 58235543
N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[4-(2-methoxyethyl)piperazin-1-yl]-4-methylphenyl]prop-2-enamide
CID 161177392
N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methyl-2-(4-propylpiperazin-1-yl)phenyl]prop-2-enamide
CID 158649419

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide (CID 118713268) is 2-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide is CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2nc(C(=O)NCCN3CCOCC3)cs2)ncc1Cl.
What is the InChIKey of 2-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is OVOJQDBCGZKMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN7O4S2/c1-15(2)37(33,34)19-6-4-3-5-17(19)27-20-16(24)13-26-22(29-20)30-23-28-18(14-36-23)21(32)25-7-8-31-9-11-35-12-10-31/h3-6,13-15H,7-12H2,1-2H3,(H,25,32)(H2,26,27,28,29,30).
What are the key properties of 2-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide?
2-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 566.11 g/mol, XLogP of 3.32, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 118713268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).