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

C23H30ClN7O2S — CID 163548764

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

N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-2-methyl-3H-1,3-thiazole-5-carboxamide (PubChem CID 163548764) has the molecular formula C23H30ClN7O2S and a molecular weight of 504.06 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-2-methyl-3H-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-2-methyl-3H-1,3-thiazole-5-carboxamide
• PubChem CID: 163548764
• Molecular Formula: C23H30ClN7O2S
• Molecular Weight: 504.06 g/mol
• Exact Mass: 503.19
• IUPAC Name: N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-2-methyl-3H-1,3-thiazole-5-carboxamide
• SMILES: Cc1nc(NC2(C)NC=C(C(=O)Nc3c(C)cccc3Cl)S2)cc(N2CCN(CCO)CC2)n1
• InChI: InChI=1S/C23H30ClN7O2S/c1-15-5-4-6-17(24)21(15)28-22(33)18-14-25-23(3,34-18)29-19-13-20(27-16(2)26-19)31-9-7-30(8-10-31)11-12-32/h4-6,13-14,25,32H,7-12H2,1-3H3,(H,28,33)(H,26,27,29)
• InChIKey: FHGLJCHIAFBCAJ-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 105.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.06
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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]-2-methyl-3H-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]-2-methyl-3H-1,3-thiazole-5-carboxamide (CID 163548764) is N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-2-methyl-3H-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]-2-methyl-3H-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]-2-methyl-3H-1,3-thiazole-5-carboxamide is Cc1nc(NC2(C)NC=C(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]-2-methyl-3H-1,3-thiazole-5-carboxamide?

The InChIKey is FHGLJCHIAFBCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN7O2S/c1-15-5-4-6-17(24)21(15)28-22(33)18-14-25-23(3,34-18)29-19-13-20(27-16(2)26-19)31-9-7-30(8-10-31)11-12-32/h4-6,13-14,25,32H,7-12H2,1-3H3,(H,28,33)(H,26,27,29).

What are the key properties of N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-2-methyl-3H-1,3-thiazole-5-carboxamide?

N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-2-methyl-3H-1,3-thiazole-5-carboxamide has a molecular weight of 504.06 g/mol, XLogP of 2.76, 7 rotatable bonds, 4 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]-2-methyl-3H-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 163548764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).