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

C23H27ClN6O2S — CID 169437097

IUPACN-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[2,2,3,3,5,5,6,6-octadeuterio-4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]methyl]-1,3-thiazole-5-carboxamide
SMILES[2H]C1([2H])N(CCO)C([2H])([2H])C([2H])([2H])N(c2cc(Cc3ncc(C(=O)Nc4c(C)cccc4Cl)s3)nc(C)n2)C1([2H])[2H]
InChIInChI=1S/C23H27ClN6O2S/c1-15-4-3-5-18(24)22(15)28-23(32)19-14-25-21(33-19)13-17-12-20(27-16(2)26-17)30-8-6-29(7-9-30)10-11-31/h3-5,12,14,31H,6-11,13H2,1-2H3,(H,28,32)/i6D2,7D2,8D2,9D2
InChIKeyJXEIFWYMJZWNJC-COMRDEPKSA-N
MW495.08 g/mol
LogP3.16
Rot. Bonds7

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

N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[2,2,3,3,5,5,6,6-octadeuterio-4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]methyl]-1,3-thiazole-5-carboxamide (PubChem CID 169437097) has the molecular formula C23H27ClN6O2S and a molecular weight of 495.08 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[2,2,3,3,5,5,6,6-octadeuterio-4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]methyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[2,2,3,3,5,5,6,6-octadeuterio-4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]methyl]-1,3-thiazole-5-carboxamide
PubChem CID169437097
Molecular FormulaC23H27ClN6O2S
Molecular Weight495.08 g/mol
Exact Mass494.21
IUPAC NameN-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[2,2,3,3,5,5,6,6-octadeuterio-4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]methyl]-1,3-thiazole-5-carboxamide
SMILES[2H]C1([2H])N(CCO)C([2H])([2H])C([2H])([2H])N(c2cc(Cc3ncc(C(=O)Nc4c(C)cccc4Cl)s3)nc(C)n2)C1([2H])[2H]
InChIInChI=1S/C23H27ClN6O2S/c1-15-4-3-5-18(24)22(15)28-23(32)19-14-25-21(33-19)13-17-12-20(27-16(2)26-17)30-8-6-29(7-9-30)10-11-31/h3-5,12,14,31H,6-11,13H2,1-2H3,(H,28,32)/i6D2,7D2,8D2,9D2
InChIKeyJXEIFWYMJZWNJC-COMRDEPKSA-N
XLogP3.16
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.08
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[2,2,3,3,5,5,6,6-octadeuterio-4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]methyl]-1,3-thiazole-5-carboxamide with MolForge

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Related Compounds

N-[2-chloro-6-(trideuteriomethyl)phenyl]-2-[[2-methyl-6-[2,2,3,3,5,5,6,6-octadeuterio-4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
CID 42635156
N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[2,2,3,3,5,5,6,6-octadeuterio-4-(1,1,2,2-tetradeuterio-2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
CID 42634790
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
N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;N-methylformamide
CID 56640790
N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[2,2,3,3,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
CID 53312307
N-[2-chloro-6-(trideuteriomethyl)phenyl]-2-[[2-methyl-6-[3,3,5,5-tetradeuterio-4-(1,1-dideuterio-2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
CID 42634788
N-(2,4-dichlorothiophen-3-yl)-2-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-1,3-thiazole-5-carboxamide
CID 163419186
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
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-[[2-methyl-6-(4-propylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;ethane
CID 144702960
2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl N-(2-methoxyethyl)carbamate;N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
CID 161360229
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

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[2,2,3,3,5,5,6,6-octadeuterio-4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]methyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[2,2,3,3,5,5,6,6-octadeuterio-4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]methyl]-1,3-thiazole-5-carboxamide (CID 169437097) is N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[2,2,3,3,5,5,6,6-octadeuterio-4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]methyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[2,2,3,3,5,5,6,6-octadeuterio-4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]methyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[2,2,3,3,5,5,6,6-octadeuterio-4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]methyl]-1,3-thiazole-5-carboxamide is [2H]C1([2H])N(CCO)C([2H])([2H])C([2H])([2H])N(c2cc(Cc3ncc(C(=O)Nc4c(C)cccc4Cl)s3)nc(C)n2)C1([2H])[2H].
What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[2,2,3,3,5,5,6,6-octadeuterio-4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]methyl]-1,3-thiazole-5-carboxamide?
The InChIKey is JXEIFWYMJZWNJC-COMRDEPKSA-N. The full InChI is InChI=1S/C23H27ClN6O2S/c1-15-4-3-5-18(24)22(15)28-23(32)19-14-25-21(33-19)13-17-12-20(27-16(2)26-17)30-8-6-29(7-9-30)10-11-31/h3-5,12,14,31H,6-11,13H2,1-2H3,(H,28,32)/i6D2,7D2,8D2,9D2.
What are the key properties of N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[2,2,3,3,5,5,6,6-octadeuterio-4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]methyl]-1,3-thiazole-5-carboxamide?
N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[2,2,3,3,5,5,6,6-octadeuterio-4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]methyl]-1,3-thiazole-5-carboxamide has a molecular weight of 495.08 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[2,2,3,3,5,5,6,6-octadeuterio-4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]methyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 169437097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).