4-[2-[[6-[[5-[2-(2-chloro-6-methylphenyl)acetyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]amino]ethyl-methylamino]-1-hydroxybutan-2-one

C24H29ClN6O3S — CID 58359289

IUPAC4-[2-[[6-[[5-[2-(2-chloro-6-methylphenyl)acetyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]amino]ethyl-methylamino]-1-hydroxybutan-2-one
SMILESCc1nc(NCCN(C)CCC(=O)CO)cc(Nc2ncc(C(=O)Cc3c(C)cccc3Cl)s2)n1
InChIInChI=1S/C24H29ClN6O3S/c1-15-5-4-6-19(25)18(15)11-20(34)21-13-27-24(35-21)30-23-12-22(28-16(2)29-23)26-8-10-31(3)9-7-17(33)14-32/h4-6,12-13,32H,7-11,14H2,1-3H3,(H2,26,27,28,29,30)
InChIKeySRHZVTMXYCSBSR-UHFFFAOYSA-N
MW517.06 g/mol
LogP3.67
Rot. Bonds13

About 4-[2-[[6-[[5-[2-(2-chloro-6-methylphenyl)acetyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]amino]ethyl-methylamino]-1-hydroxybutan-2-one

4-[2-[[6-[[5-[2-(2-chloro-6-methylphenyl)acetyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]amino]ethyl-methylamino]-1-hydroxybutan-2-one (PubChem CID 58359289) has the molecular formula C24H29ClN6O3S and a molecular weight of 517.06 g/mol. Its IUPAC name is 4-[2-[[6-[[5-[2-(2-chloro-6-methylphenyl)acetyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]amino]ethyl-methylamino]-1-hydroxybutan-2-one.

Molecular Properties

Compound Name4-[2-[[6-[[5-[2-(2-chloro-6-methylphenyl)acetyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]amino]ethyl-methylamino]-1-hydroxybutan-2-one
PubChem CID58359289
Molecular FormulaC24H29ClN6O3S
Molecular Weight517.06 g/mol
Exact Mass516.17
IUPAC Name4-[2-[[6-[[5-[2-(2-chloro-6-methylphenyl)acetyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]amino]ethyl-methylamino]-1-hydroxybutan-2-one
SMILESCc1nc(NCCN(C)CCC(=O)CO)cc(Nc2ncc(C(=O)Cc3c(C)cccc3Cl)s2)n1
InChIInChI=1S/C24H29ClN6O3S/c1-15-5-4-6-19(25)18(15)11-20(34)21-13-27-24(35-21)30-23-12-22(28-16(2)29-23)26-8-10-31(3)9-7-17(33)14-32/h4-6,12-13,32H,7-11,14H2,1-3H3,(H2,26,27,28,29,30)
InChIKeySRHZVTMXYCSBSR-UHFFFAOYSA-N
XLogP3.67
TPSA120.34 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.06
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 4-[2-[[6-[[5-[2-(2-chloro-6-methylphenyl)acetyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]amino]ethyl-methylamino]-1-hydroxybutan-2-one with MolForge

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Related Compounds

1-[2-[[6-(2-hydroxyethylamino)-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]-2-phenylethanone
CID 157150025
2-(2-chloro-6-methylphenyl)-1-[2-[[6-[4-[2-[2-[2-[2-[2-[2-[4-[6-[[5-[2-(2-chloro-6-methylphenyl)acetyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone
CID 160895485
N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethylamino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
CID 166167908
N-(2-chloro-6-methylphenyl)-2-[[6-[[2-(hydroxyamino)-2-oxoethyl]amino]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
CID 24856897
N-(2-chloro-6-methylphenyl)-2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide
CID 11269410
2-(2-chloro-4-deuterio-6-methylphenyl)-1-[2-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone
CID 152862029
2-(2-chloro-6-methylphenyl)-1-[2-[[4-methyl-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-1,3-thiazol-5-yl]ethanone
CID 147925408
N-(2-chloro-6-methylphenyl)-2-[(2-methyl-6-propylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide
CID 167200469
2-[[2-chloro-6-[3-(2-hydroxyethylamino)propylamino]pyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide
CID 130458816
2-[[2-methyl-6-(propylamino)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylic acid
CID 141147103
N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(methylideneamino)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
CID 143223112
N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
CID 75989634

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[6-[[5-[2-(2-chloro-6-methylphenyl)acetyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]amino]ethyl-methylamino]-1-hydroxybutan-2-one?
The IUPAC name of 4-[2-[[6-[[5-[2-(2-chloro-6-methylphenyl)acetyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]amino]ethyl-methylamino]-1-hydroxybutan-2-one (CID 58359289) is 4-[2-[[6-[[5-[2-(2-chloro-6-methylphenyl)acetyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]amino]ethyl-methylamino]-1-hydroxybutan-2-one.
What is the SMILES notation for 4-[2-[[6-[[5-[2-(2-chloro-6-methylphenyl)acetyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]amino]ethyl-methylamino]-1-hydroxybutan-2-one?
The canonical SMILES for 4-[2-[[6-[[5-[2-(2-chloro-6-methylphenyl)acetyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]amino]ethyl-methylamino]-1-hydroxybutan-2-one is Cc1nc(NCCN(C)CCC(=O)CO)cc(Nc2ncc(C(=O)Cc3c(C)cccc3Cl)s2)n1.
What is the InChIKey of 4-[2-[[6-[[5-[2-(2-chloro-6-methylphenyl)acetyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]amino]ethyl-methylamino]-1-hydroxybutan-2-one?
The InChIKey is SRHZVTMXYCSBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN6O3S/c1-15-5-4-6-19(25)18(15)11-20(34)21-13-27-24(35-21)30-23-12-22(28-16(2)29-23)26-8-10-31(3)9-7-17(33)14-32/h4-6,12-13,32H,7-11,14H2,1-3H3,(H2,26,27,28,29,30).
What are the key properties of 4-[2-[[6-[[5-[2-(2-chloro-6-methylphenyl)acetyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]amino]ethyl-methylamino]-1-hydroxybutan-2-one?
4-[2-[[6-[[5-[2-(2-chloro-6-methylphenyl)acetyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]amino]ethyl-methylamino]-1-hydroxybutan-2-one has a molecular weight of 517.06 g/mol, XLogP of 3.67, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[6-[[5-[2-(2-chloro-6-methylphenyl)acetyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]amino]ethyl-methylamino]-1-hydroxybutan-2-one is sourced from PubChem (CID 58359289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).