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

C22H26ClN7O2S — CID 42635156

IUPACN-[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
SMILES[2H]C([2H])([2H])c1cccc(Cl)c1NC(=O)c1cnc(Nc2cc(N3C([2H])([2H])C([2H])([2H])N(CCO)C([2H])([2H])C3([2H])[2H])nc(C)n2)s1
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)/i1D3,6D2,7D2,8D2,9D2
InChIKeyZBNZXTGUTAYRHI-JJTGTYJFSA-N
MW499.08 g/mol
LogP3.31
Rot. Bonds8

About 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

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 (PubChem CID 42635156) has the molecular formula C22H26ClN7O2S and a molecular weight of 499.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID42635156
Molecular FormulaC22H26ClN7O2S
Molecular Weight499.08 g/mol
Exact Mass498.22
IUPAC NameN-[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
SMILES[2H]C([2H])([2H])c1cccc(Cl)c1NC(=O)c1cnc(Nc2cc(N3C([2H])([2H])C([2H])([2H])N(CCO)C([2H])([2H])C3([2H])[2H])nc(C)n2)s1
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)/i1D3,6D2,7D2,8D2,9D2
InChIKeyZBNZXTGUTAYRHI-JJTGTYJFSA-N
XLogP3.31
TPSA106.51 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.08
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C([2H])([2H])c1cccc(Cl)c1NC(=O)c1cnc(Nc2cc(N3C([2H])([2H])C([2H])([2H])N(CCO)C([2H])([2H])C3([2H])[2H])nc(C)n2)s1.
What is the InChIKey of 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?
The InChIKey is ZBNZXTGUTAYRHI-JJTGTYJFSA-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)/i1D3,6D2,7D2,8D2,9D2.
What are the key properties of 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?
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 has a molecular weight of 499.08 g/mol, XLogP of 3.31, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 42635156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).