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

C20H21ClIN7OS — CID 134410527

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

2-[[6-(3-aminopyrrolidin-1-yl)-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-4-iodo-6-methylphenyl)-1,3-thiazole-5-carboxamide (PubChem CID 134410527) has the molecular formula C20H21ClIN7OS and a molecular weight of 569.86 g/mol. Its IUPAC name is 2-[[6-(3-aminopyrrolidin-1-yl)-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-4-iodo-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-iodo-6-methylphenyl)-1,3-thiazole-5-carboxamide
• PubChem CID: 134410527
• Molecular Formula: C20H21ClIN7OS
• Molecular Weight: 569.86 g/mol
• Exact Mass: 569.03
• IUPAC Name: 2-[[6-(3-aminopyrrolidin-1-yl)-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-4-iodo-6-methylphenyl)-1,3-thiazole-5-carboxamide
• SMILES: Cc1nc(Nc2ncc(C(=O)Nc3c(C)cc(I)cc3Cl)s2)cc(N2CCC(N)C2)n1
• InChI: InChI=1S/C20H21ClIN7OS/c1-10-5-12(22)6-14(21)18(10)28-19(30)15-8-24-20(31-15)27-16-7-17(26-11(2)25-16)29-4-3-13(23)9-29/h5-8,13H,3-4,9,23H2,1-2H3,(H,28,30)(H,24,25,26,27)
• InChIKey: DZTCQGHZFKJSHQ-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 109.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.86
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', '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-iodo-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-iodo-6-methylphenyl)-1,3-thiazole-5-carboxamide (CID 134410527) is 2-[[6-(3-aminopyrrolidin-1-yl)-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-4-iodo-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-iodo-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-iodo-6-methylphenyl)-1,3-thiazole-5-carboxamide is Cc1nc(Nc2ncc(C(=O)Nc3c(C)cc(I)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-iodo-6-methylphenyl)-1,3-thiazole-5-carboxamide?

The InChIKey is DZTCQGHZFKJSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClIN7OS/c1-10-5-12(22)6-14(21)18(10)28-19(30)15-8-24-20(31-15)27-16-7-17(26-11(2)25-16)29-4-3-13(23)9-29/h5-8,13H,3-4,9,23H2,1-2H3,(H,28,30)(H,24,25,26,27).

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

2-[[6-(3-aminopyrrolidin-1-yl)-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-4-iodo-6-methylphenyl)-1,3-thiazole-5-carboxamide has a molecular weight of 569.86 g/mol, XLogP of 4.34, 5 rotatable bonds, 3 hydrogen bond donors, and 8 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-iodo-6-methylphenyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 134410527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).