N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

C23H28ClN7O2S — CID 11466196

About N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 11466196) has the molecular formula C23H28ClN7O2S and a molecular weight of 502.04 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
• PubChem CID: 11466196
• Molecular Formula: C23H28ClN7O2S
• Molecular Weight: 502.04 g/mol
• Exact Mass: 501.17
• IUPAC Name: N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
• SMILES: Cc1nc(NCCCN2CCOCC2)cc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)n1
• InChI: InChI=1S/C23H28ClN7O2S/c1-15-5-3-6-17(24)21(15)30-22(32)18-14-26-23(34-18)29-20-13-19(27-16(2)28-20)25-7-4-8-31-9-11-33-12-10-31/h3,5-6,13-14H,4,7-12H2,1-2H3,(H,30,32)(H2,25,26,27,28,29)
• InChIKey: CRHCQKSSAJEGRA-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 104.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.04
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (CID 11466196) is N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is Cc1nc(NCCCN2CCOCC2)cc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)n1.

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

The InChIKey is CRHCQKSSAJEGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN7O2S/c1-15-5-3-6-17(24)21(15)30-22(32)18-14-26-23(34-18)29-20-13-19(27-16(2)28-20)25-7-4-8-31-9-11-33-12-10-31/h3,5-6,13-14H,4,7-12H2,1-2H3,(H,30,32)(H2,25,26,27,28,29).

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

N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 502.04 g/mol, XLogP of 4.33, 9 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-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 11466196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).