N-(2-chloro-6-methylphenyl)-5-[[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]-1-benzothiophene-2-carboxamide

C27H29ClN6OS — CID 57397250

IUPACN-(2-chloro-6-methylphenyl)-5-[[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]-1-benzothiophene-2-carboxamide
SMILESCCN1CCN(c2cc(Nc3ccc4sc(C(=O)Nc5c(C)cccc5Cl)cc4c3)nc(C)n2)CC1
InChIInChI=1S/C27H29ClN6OS/c1-4-33-10-12-34(13-11-33)25-16-24(29-18(3)30-25)31-20-8-9-22-19(14-20)15-23(36-22)27(35)32-26-17(2)6-5-7-21(26)28/h5-9,14-16H,4,10-13H2,1-3H3,(H,32,35)(H,29,30,31)
InChIKeyMTVNTMRGJCYGBM-UHFFFAOYSA-N
MW521.09 g/mol
LogP6.10
Rot. Bonds6

About N-(2-chloro-6-methylphenyl)-5-[[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]-1-benzothiophene-2-carboxamide

N-(2-chloro-6-methylphenyl)-5-[[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]-1-benzothiophene-2-carboxamide (PubChem CID 57397250) has the molecular formula C27H29ClN6OS and a molecular weight of 521.09 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-5-[[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-6-methylphenyl)-5-[[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]-1-benzothiophene-2-carboxamide
PubChem CID57397250
Molecular FormulaC27H29ClN6OS
Molecular Weight521.09 g/mol
Exact Mass520.18
IUPAC NameN-(2-chloro-6-methylphenyl)-5-[[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]-1-benzothiophene-2-carboxamide
SMILESCCN1CCN(c2cc(Nc3ccc4sc(C(=O)Nc5c(C)cccc5Cl)cc4c3)nc(C)n2)CC1
InChIInChI=1S/C27H29ClN6OS/c1-4-33-10-12-34(13-11-33)25-16-24(29-18(3)30-25)31-20-8-9-22-19(14-20)15-23(36-22)27(35)32-26-17(2)6-5-7-21(26)28/h5-9,14-16H,4,10-13H2,1-3H3,(H,32,35)(H,29,30,31)
InChIKeyMTVNTMRGJCYGBM-UHFFFAOYSA-N
XLogP6.10
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.09
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(4-propylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;ethane
CID 144702960
N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;methane
CID 24795068
2-[[6-[4-(2-aminoethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide
CID 90367547
calcium N-(2-chloro-6-methylphenyl)-2-[[6-[4-(diethoxyphosphorylmethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
CID 25167572
N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
CID 75989634
N-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-[hydroxy(dimethyl)silyl]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
CID 164792990
N-(2-chloro-6-methylphenyl)-2-[[6-[4-(diethoxyphosphorylmethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide phosphate
CID 25169187
2-[[6-(4-acetylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide
CID 142458527
N-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
CID 123321796
disodium;2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl phosphate
CID 76839654
N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-(methylaminomethoxy)ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
CID 144687997
ethyl 4-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]butanoate
CID 87205523

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-5-[[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(2-chloro-6-methylphenyl)-5-[[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]-1-benzothiophene-2-carboxamide (CID 57397250) is N-(2-chloro-6-methylphenyl)-5-[[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(2-chloro-6-methylphenyl)-5-[[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(2-chloro-6-methylphenyl)-5-[[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]-1-benzothiophene-2-carboxamide is CCN1CCN(c2cc(Nc3ccc4sc(C(=O)Nc5c(C)cccc5Cl)cc4c3)nc(C)n2)CC1.
What is the InChIKey of N-(2-chloro-6-methylphenyl)-5-[[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]-1-benzothiophene-2-carboxamide?
The InChIKey is MTVNTMRGJCYGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN6OS/c1-4-33-10-12-34(13-11-33)25-16-24(29-18(3)30-25)31-20-8-9-22-19(14-20)15-23(36-22)27(35)32-26-17(2)6-5-7-21(26)28/h5-9,14-16H,4,10-13H2,1-3H3,(H,32,35)(H,29,30,31).
What are the key properties of N-(2-chloro-6-methylphenyl)-5-[[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]-1-benzothiophene-2-carboxamide?
N-(2-chloro-6-methylphenyl)-5-[[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]-1-benzothiophene-2-carboxamide has a molecular weight of 521.09 g/mol, XLogP of 6.10, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6-methylphenyl)-5-[[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 57397250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).