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

C20H23ClN8OS — CID 142378758

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

N-(4-amino-2-chloro-6-methylphenyl)-2-[[6-(3-aminopyrrolidin-1-yl)-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 142378758) has the molecular formula C20H23ClN8OS and a molecular weight of 458.98 g/mol. Its IUPAC name is N-(4-amino-2-chloro-6-methylphenyl)-2-[[6-(3-aminopyrrolidin-1-yl)-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(4-amino-2-chloro-6-methylphenyl)-2-[[6-(3-aminopyrrolidin-1-yl)-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
• PubChem CID: 142378758
• Molecular Formula: C20H23ClN8OS
• Molecular Weight: 458.98 g/mol
• Exact Mass: 458.14
• IUPAC Name: N-(4-amino-2-chloro-6-methylphenyl)-2-[[6-(3-aminopyrrolidin-1-yl)-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
• SMILES: Cc1nc(Nc2ncc(C(=O)Nc3c(C)cc(N)cc3Cl)s2)cc(N2CCC(N)C2)n1
• InChI: InChI=1S/C20H23ClN8OS/c1-10-5-13(23)6-14(21)18(10)28-19(30)15-8-24-20(31-15)27-16-7-17(26-11(2)25-16)29-4-3-12(22)9-29/h5-8,12H,3-4,9,22-23H2,1-2H3,(H,28,30)(H,24,25,26,27)
• InChIKey: STWVLGGBHIYTIL-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 135.08 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	458.98
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(4-amino-2-chloro-6-methylphenyl)-2-[[6-(3-aminopyrrolidin-1-yl)-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (CID 142378758) is N-(4-amino-2-chloro-6-methylphenyl)-2-[[6-(3-aminopyrrolidin-1-yl)-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.

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

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

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

The InChIKey is STWVLGGBHIYTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN8OS/c1-10-5-13(23)6-14(21)18(10)28-19(30)15-8-24-20(31-15)27-16-7-17(26-11(2)25-16)29-4-3-12(22)9-29/h5-8,12H,3-4,9,22-23H2,1-2H3,(H,28,30)(H,24,25,26,27).

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

N-(4-amino-2-chloro-6-methylphenyl)-2-[[6-(3-aminopyrrolidin-1-yl)-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 458.98 g/mol, XLogP of 3.32, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-amino-2-chloro-6-methylphenyl)-2-[[6-(3-aminopyrrolidin-1-yl)-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 142378758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).