N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

C22H26ClN7O2S — CID 3062316

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IUPACN-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
SMILESCc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1
InChIInChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)
InChIKeyZBNZXTGUTAYRHI-UHFFFAOYSA-N
MW488.02 g/mol
LogP3.31
Rot. Bonds7

About N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 3062316) has the molecular formula C22H26ClN7O2S and a molecular weight of 488.02 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
PubChem CID3062316
Molecular FormulaC22H26ClN7O2S
Molecular Weight488.02 g/mol
Exact Mass487.16
IUPAC NameN-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
SMILESCc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1
InChIInChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)
InChIKeyZBNZXTGUTAYRHI-UHFFFAOYSA-N
XLogP3.31
TPSA106.51 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.02
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-(2-Chloro-6-methylphenyl)-2-((2,6-dimethyl-4-pyrimidinyl)amino)-5-thiazolecarboxamide
CID 11153014
N-(2-chloro-6-methylphenyl)-2-(6-(2-hydroxyethylamino)pyridin-2-ylamino)-1,3-thiazole-5-carboxamide
CID 11200510
N-(2-chloro-6-methylphenyl)-2-(6-(4-(hydroxymethyl)piperidin-1-yl)-2-methylpyrimidin-4-ylamino)-1,3-thiazole-5-carboxamide
CID 11260009
N-(2-chloro-6-methylphenyl)-2-(6-(3-morpholinopropylamino)pyridin-2-ylamino)-1,3-thiazole-5-carboxamide
CID 11283174
2-(6-(3-(1H-imidazol-1-yl)propylamino)pyridin-2-ylamino)-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide
CID 11328827
N-(2-chloro-6-methylphenyl)-2-(6-(2-hydroxyethylamino)-2-methylpyrimidin-4-ylamino)-1,3-thiazole-5-carboxamide
CID 11407465
N-(2-Chloro-6-methylphenyl)-2-(2-methyl-6-(3-morpholinopropyl)-pyrimidin-4-ylamino)-1,3-thiazole-5-carboxamide
CID 11466196
N-(2-chloro-6-methylphenyl)-2-(6-morpholinopyrimidin-4-ylamino)-1,3-thiazole-5-carboxamide
CID 11487256
N-(2-chloro-6-methylphenyl)-2-[(6-methylpyridin-2-yl)amino]-1,3-thiazole-5-carboxamide
CID 21911345
N-(2-chloro-6-methylphenyl)-2-[(4-methylpyridin-2-yl)amino]-1,3-thiazole-5-carboxamide
CID 21911623
Das-bodipy
CID 121225819
Dasatinib Monohydrate
CID 11540687

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (CID 3062316) is N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1.
What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The InChIKey is ZBNZXTGUTAYRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27).
What are the key properties of N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 488.02 g/mol, XLogP of 3.31, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 3062316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).