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

C23H26ClN7O2S — CID 126961602

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

N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[(1-propanoylpyrrolidin-3-yl)amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 126961602) has the molecular formula C23H26ClN7O2S and a molecular weight of 500.03 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[(1-propanoylpyrrolidin-3-yl)amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[(1-propanoylpyrrolidin-3-yl)amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
• PubChem CID: 126961602
• Molecular Formula: C23H26ClN7O2S
• Molecular Weight: 500.03 g/mol
• Exact Mass: 499.16
• IUPAC Name: N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[(1-propanoylpyrrolidin-3-yl)amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
• SMILES: CCC(=O)N1CCC(Nc2cc(Nc3ncc(C(=O)Nc4c(C)cccc4Cl)s3)nc(C)n2)C1
• InChI: InChI=1S/C23H26ClN7O2S/c1-4-20(32)31-9-8-15(12-31)28-18-10-19(27-14(3)26-18)29-23-25-11-17(34-23)22(33)30-21-13(2)6-5-7-16(21)24/h5-7,10-11,15H,4,8-9,12H2,1-3H3,(H,30,33)(H2,25,26,27,28,29)
• InChIKey: VDVSFLZBRCBQIQ-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 112.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.03
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[(1-propanoylpyrrolidin-3-yl)amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (CID 126961602) is N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[(1-propanoylpyrrolidin-3-yl)amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.

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

The canonical SMILES for N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[(1-propanoylpyrrolidin-3-yl)amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is CCC(=O)N1CCC(Nc2cc(Nc3ncc(C(=O)Nc4c(C)cccc4Cl)s3)nc(C)n2)C1.

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

The InChIKey is VDVSFLZBRCBQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN7O2S/c1-4-20(32)31-9-8-15(12-31)28-18-10-19(27-14(3)26-18)29-23-25-11-17(34-23)22(33)30-21-13(2)6-5-7-16(21)24/h5-7,10-11,15H,4,8-9,12H2,1-3H3,(H,30,33)(H2,25,26,27,28,29).

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

N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[(1-propanoylpyrrolidin-3-yl)amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 500.03 g/mol, XLogP of 4.62, 7 rotatable bonds, 3 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-[(1-propanoylpyrrolidin-3-yl)amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 126961602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).