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

C22H28ClN7O2S — CID 54592383

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

N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-4,5-dihydro-1,3-thiazole-5-carboxamide (PubChem CID 54592383) has the molecular formula C22H28ClN7O2S and a molecular weight of 490.03 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-4,5-dihydro-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]-4,5-dihydro-1,3-thiazole-5-carboxamide
• PubChem CID: 54592383
• Molecular Formula: C22H28ClN7O2S
• Molecular Weight: 490.03 g/mol
• Exact Mass: 489.17
• IUPAC Name: N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-4,5-dihydro-1,3-thiazole-5-carboxamide
• SMILES: Cc1nc(NC2=NCC(C(=O)Nc3c(C)cccc3Cl)S2)cc(N2CCN(CCO)CC2)n1
• InChI: InChI=1S/C22H28ClN7O2S/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/h3-5,12,17,31H,6-11,13H2,1-2H3,(H,28,32)(H,24,25,26,27)
• InChIKey: JGPNDAHBLOQVAU-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 105.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.03
LogP ≤ 5	2.38
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-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-4,5-dihydro-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]-4,5-dihydro-1,3-thiazole-5-carboxamide (CID 54592383) is N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-4,5-dihydro-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]-4,5-dihydro-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]-4,5-dihydro-1,3-thiazole-5-carboxamide is Cc1nc(NC2=NCC(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]-4,5-dihydro-1,3-thiazole-5-carboxamide?

The InChIKey is JGPNDAHBLOQVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN7O2S/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/h3-5,12,17,31H,6-11,13H2,1-2H3,(H,28,32)(H,24,25,26,27).

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

N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-4,5-dihydro-1,3-thiazole-5-carboxamide has a molecular weight of 490.03 g/mol, XLogP of 2.38, 6 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-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-4,5-dihydro-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 54592383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).