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

C27H35ClN8O3S — CID 170307909

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

N-(2-chloro-6-methylphenyl)-2-[[2-[(4-hydroxycyclohexyl)amino]-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 170307909) has the molecular formula C27H35ClN8O3S and a molecular weight of 587.15 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[[2-[(4-hydroxycyclohexyl)amino]-6-[4-(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-[(4-hydroxycyclohexyl)amino]-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
• PubChem CID: 170307909
• Molecular Formula: C27H35ClN8O3S
• Molecular Weight: 587.15 g/mol
• Exact Mass: 586.22
• IUPAC Name: N-(2-chloro-6-methylphenyl)-2-[[2-[(4-hydroxycyclohexyl)amino]-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
• SMILES: Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2cc(N3CCN(CCO)CC3)nc(NC3CCC(O)CC3)n2)s1
• InChI: InChI=1S/C27H35ClN8O3S/c1-17-3-2-4-20(28)24(17)34-25(39)21-16-29-27(40-21)32-22-15-23(36-11-9-35(10-12-36)13-14-37)33-26(31-22)30-18-5-7-19(38)8-6-18/h2-4,15-16,18-19,37-38H,5-14H2,1H3,(H,34,39)(H2,29,30,31,32,33)
• InChIKey: ZCPXRWOPBWJHEB-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 138.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.15
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[2-[(4-hydroxycyclohexyl)amino]-6-[4-(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-[(4-hydroxycyclohexyl)amino]-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (CID 170307909) is N-(2-chloro-6-methylphenyl)-2-[[2-[(4-hydroxycyclohexyl)amino]-6-[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-methylphenyl)-2-[[2-[(4-hydroxycyclohexyl)amino]-6-[4-(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-[(4-hydroxycyclohexyl)amino]-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2cc(N3CCN(CCO)CC3)nc(NC3CCC(O)CC3)n2)s1.

What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-[[2-[(4-hydroxycyclohexyl)amino]-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?

The InChIKey is ZCPXRWOPBWJHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN8O3S/c1-17-3-2-4-20(28)24(17)34-25(39)21-16-29-27(40-21)32-22-15-23(36-11-9-35(10-12-36)13-14-37)33-26(31-22)30-18-5-7-19(38)8-6-18/h2-4,15-16,18-19,37-38H,5-14H2,1H3,(H,34,39)(H2,29,30,31,32,33).

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

N-(2-chloro-6-methylphenyl)-2-[[2-[(4-hydroxycyclohexyl)amino]-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 587.15 g/mol, XLogP of 3.72, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-6-methylphenyl)-2-[[2-[(4-hydroxycyclohexyl)amino]-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 170307909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).