1-[(3S)-3-[2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]propan-1-one

C16H21N5OS — CID 124999407

About 1-[(3S)-3-[2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]propan-1-one

1-[(3S)-3-[2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]propan-1-one (PubChem CID 124999407) has the molecular formula C16H21N5OS and a molecular weight of 331.45 g/mol. Its IUPAC name is 1-[(3S)-3-[2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[(3S)-3-[2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]propan-1-one
• PubChem CID: 124999407
• Molecular Formula: C16H21N5OS
• Molecular Weight: 331.45 g/mol
• Exact Mass: 331.15
• IUPAC Name: 1-[(3S)-3-[2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]propan-1-one
• SMILES: CCC(=O)N1CC[C@H](c2cc(Nc3ncc(C)s3)nc(C)n2)C1
• InChI: InChI=1S/C16H21N5OS/c1-4-15(22)21-6-5-12(9-21)13-7-14(19-11(3)18-13)20-16-17-8-10(2)23-16/h7-8,12H,4-6,9H2,1-3H3,(H,17,18,19,20)/t12-/m0/s1
• InChIKey: ROSKBDQCUJSGKK-LBPRGKRZSA-N
• XLogP: 3.02
• TPSA: 71.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	331.45
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]propan-1-one?

The IUPAC name of 1-[(3S)-3-[2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]propan-1-one (CID 124999407) is 1-[(3S)-3-[2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]propan-1-one.

What is the SMILES notation for 1-[(3S)-3-[2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]propan-1-one?

The canonical SMILES for 1-[(3S)-3-[2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]propan-1-one is CCC(=O)N1CC[C@H](c2cc(Nc3ncc(C)s3)nc(C)n2)C1.

What is the InChIKey of 1-[(3S)-3-[2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]propan-1-one?

The InChIKey is ROSKBDQCUJSGKK-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21N5OS/c1-4-15(22)21-6-5-12(9-21)13-7-14(19-11(3)18-13)20-16-17-8-10(2)23-16/h7-8,12H,4-6,9H2,1-3H3,(H,17,18,19,20)/t12-/m0/s1.

What are the key properties of 1-[(3S)-3-[2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]propan-1-one?

1-[(3S)-3-[2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 331.45 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[2-methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 124999407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).