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

C20H22ClN7O2S — CID 135142688

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

2-[[6-(3-aminopyrrolidin-1-yl)-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-4-hydroxy-6-methylphenyl)-1,3-thiazole-5-carboxamide (PubChem CID 135142688) has the molecular formula C20H22ClN7O2S and a molecular weight of 459.96 g/mol. Its IUPAC name is 2-[[6-(3-aminopyrrolidin-1-yl)-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-4-hydroxy-6-methylphenyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[[6-(3-aminopyrrolidin-1-yl)-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-4-hydroxy-6-methylphenyl)-1,3-thiazole-5-carboxamide
• PubChem CID: 135142688
• Molecular Formula: C20H22ClN7O2S
• Molecular Weight: 459.96 g/mol
• Exact Mass: 459.12
• IUPAC Name: 2-[[6-(3-aminopyrrolidin-1-yl)-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-4-hydroxy-6-methylphenyl)-1,3-thiazole-5-carboxamide
• SMILES: Cc1nc(Nc2ncc(C(=O)Nc3c(C)cc(O)cc3Cl)s2)cc(N2CCC(N)C2)n1
• InChI: InChI=1S/C20H22ClN7O2S/c1-10-5-13(29)6-14(21)18(10)27-19(30)15-8-23-20(31-15)26-16-7-17(25-11(2)24-16)28-4-3-12(22)9-28/h5-8,12,29H,3-4,9,22H2,1-2H3,(H,27,30)(H,23,24,25,26)
• InChIKey: YRFJCKDXLVWAPS-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 129.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.96
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[6-(3-aminopyrrolidin-1-yl)-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-4-hydroxy-6-methylphenyl)-1,3-thiazole-5-carboxamide (CID 135142688) is 2-[[6-(3-aminopyrrolidin-1-yl)-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-4-hydroxy-6-methylphenyl)-1,3-thiazole-5-carboxamide.

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

The canonical SMILES for 2-[[6-(3-aminopyrrolidin-1-yl)-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-4-hydroxy-6-methylphenyl)-1,3-thiazole-5-carboxamide is Cc1nc(Nc2ncc(C(=O)Nc3c(C)cc(O)cc3Cl)s2)cc(N2CCC(N)C2)n1.

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

The InChIKey is YRFJCKDXLVWAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN7O2S/c1-10-5-13(29)6-14(21)18(10)27-19(30)15-8-23-20(31-15)26-16-7-17(25-11(2)24-16)28-4-3-12(22)9-28/h5-8,12,29H,3-4,9,22H2,1-2H3,(H,27,30)(H,23,24,25,26).

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

2-[[6-(3-aminopyrrolidin-1-yl)-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-4-hydroxy-6-methylphenyl)-1,3-thiazole-5-carboxamide has a molecular weight of 459.96 g/mol, XLogP of 3.44, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-(3-aminopyrrolidin-1-yl)-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-4-hydroxy-6-methylphenyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 135142688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).