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

C22H26ClN7O2S — CID 42634790

About 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

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 (PubChem CID 42634790) has the molecular formula C22H26ClN7O2S and a molecular weight of 500.09 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-(1,1,2,2-tetradeuterio-2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 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
• PubChem CID: 42634790
• Molecular Formula: C22H26ClN7O2S
• Molecular Weight: 500.09 g/mol
• Exact Mass: 499.23
• IUPAC Name: 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
• SMILES: [2H]C([2H])(O)C([2H])([2H])N1C([2H])([2H])C([2H])([2H])N(c2cc(Nc3ncc(C(=O)Nc4c(C)cccc4Cl)s3)nc(C)n2)C([2H])([2H])C1([2H])[2H]
• InChI: 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)/i6D2,7D2,8D2,9D2,10D2,11D2
• InChIKey: ZBNZXTGUTAYRHI-JRRQFNEBSA-N
• XLogP: 3.31
• TPSA: 106.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.09
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-(1,1,2,2-tetradeuterio-2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-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-(1,1,2,2-tetradeuterio-2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (CID 42634790) is 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.

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-(1,1,2,2-tetradeuterio-2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-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-(1,1,2,2-tetradeuterio-2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is [2H]C([2H])(O)C([2H])([2H])N1C([2H])([2H])C([2H])([2H])N(c2cc(Nc3ncc(C(=O)Nc4c(C)cccc4Cl)s3)nc(C)n2)C([2H])([2H])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-(1,1,2,2-tetradeuterio-2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?

The InChIKey is ZBNZXTGUTAYRHI-JRRQFNEBSA-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)/i6D2,7D2,8D2,9D2,10D2,11D2.

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-(1,1,2,2-tetradeuterio-2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?

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 has a molecular weight of 500.09 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-[[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 is sourced from PubChem (CID 42634790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).