[(3S)-1-methylpyrrolidin-3-yl] 2-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]-1,3-thiazole-4-carboxylate

C24H24N8O2S — CID 167553840

About [(3S)-1-methylpyrrolidin-3-yl] 2-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]-1,3-thiazole-4-carboxylate

[(3S)-1-methylpyrrolidin-3-yl] 2-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 167553840) has the molecular formula C24H24N8O2S and a molecular weight of 488.58 g/mol. Its IUPAC name is [(3S)-1-methylpyrrolidin-3-yl] 2-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: [(3S)-1-methylpyrrolidin-3-yl] 2-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]-1,3-thiazole-4-carboxylate
• PubChem CID: 167553840
• Molecular Formula: C24H24N8O2S
• Molecular Weight: 488.58 g/mol
• Exact Mass: 488.17
• IUPAC Name: [(3S)-1-methylpyrrolidin-3-yl] 2-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]-1,3-thiazole-4-carboxylate
• SMILES: Cc1cccc(-c2nccc(Nc3ccnc(Cc4nc(C(=O)O[C@H]5CCN(C)C5)cs4)n3)n2)n1
• InChI: InChI=1S/C24H24N8O2S/c1-15-4-3-5-17(27-15)23-26-10-7-20(31-23)29-19-6-9-25-21(30-19)12-22-28-18(14-35-22)24(33)34-16-8-11-32(2)13-16/h3-7,9-10,14,16H,8,11-13H2,1-2H3,(H,25,26,29,30,31)/t16-/m0/s1
• InChIKey: CTCRZDRDBPYQEL-INIZCTEOSA-N
• XLogP: 3.29
• TPSA: 118.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.58
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-methylpyrrolidin-3-yl] 2-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]-1,3-thiazole-4-carboxylate?

The IUPAC name of [(3S)-1-methylpyrrolidin-3-yl] 2-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]-1,3-thiazole-4-carboxylate (CID 167553840) is [(3S)-1-methylpyrrolidin-3-yl] 2-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]-1,3-thiazole-4-carboxylate.

What is the SMILES notation for [(3S)-1-methylpyrrolidin-3-yl] 2-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]-1,3-thiazole-4-carboxylate?

The canonical SMILES for [(3S)-1-methylpyrrolidin-3-yl] 2-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]-1,3-thiazole-4-carboxylate is Cc1cccc(-c2nccc(Nc3ccnc(Cc4nc(C(=O)O[C@H]5CCN(C)C5)cs4)n3)n2)n1.

What is the InChIKey of [(3S)-1-methylpyrrolidin-3-yl] 2-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]-1,3-thiazole-4-carboxylate?

The InChIKey is CTCRZDRDBPYQEL-INIZCTEOSA-N. The full InChI is InChI=1S/C24H24N8O2S/c1-15-4-3-5-17(27-15)23-26-10-7-20(31-23)29-19-6-9-25-21(30-19)12-22-28-18(14-35-22)24(33)34-16-8-11-32(2)13-16/h3-7,9-10,14,16H,8,11-13H2,1-2H3,(H,25,26,29,30,31)/t16-/m0/s1.

What are the key properties of [(3S)-1-methylpyrrolidin-3-yl] 2-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]-1,3-thiazole-4-carboxylate?

[(3S)-1-methylpyrrolidin-3-yl] 2-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 488.58 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-1-methylpyrrolidin-3-yl] 2-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 167553840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).