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

C23H24ClN7O2S — CID 77461252

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

N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(4-prop-2-enoylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 77461252) has the molecular formula C23H24ClN7O2S and a molecular weight of 498.01 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(4-prop-2-enoylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(4-prop-2-enoylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
• PubChem CID: 77461252
• Molecular Formula: C23H24ClN7O2S
• Molecular Weight: 498.01 g/mol
• Exact Mass: 497.14
• IUPAC Name: N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(4-prop-2-enoylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
• SMILES: C=CC(=O)N1CCN(c2cc(Nc3ncc(C(=O)Nc4c(C)cccc4Cl)s3)nc(C)n2)CC1
• InChI: InChI=1S/C23H24ClN7O2S/c1-4-20(32)31-10-8-30(9-11-31)19-12-18(26-15(3)27-19)28-23-25-13-17(34-23)22(33)29-21-14(2)6-5-7-16(21)24/h4-7,12-13H,1,8-11H2,2-3H3,(H,29,33)(H,25,26,27,28)
• InChIKey: VQQKESJQSNYQOP-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 103.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.01
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(4-prop-2-enoylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (CID 77461252) is N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(4-prop-2-enoylpiperazin-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-(4-prop-2-enoylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(4-prop-2-enoylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is C=CC(=O)N1CCN(c2cc(Nc3ncc(C(=O)Nc4c(C)cccc4Cl)s3)nc(C)n2)CC1.

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

The InChIKey is VQQKESJQSNYQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN7O2S/c1-4-20(32)31-10-8-30(9-11-31)19-12-18(26-15(3)27-19)28-23-25-13-17(34-23)22(33)29-21-14(2)6-5-7-16(21)24/h4-7,12-13H,1,8-11H2,2-3H3,(H,29,33)(H,25,26,27,28).

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

N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(4-prop-2-enoylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 498.01 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(4-prop-2-enoylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 77461252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).