3-methyl-1-[(3S)-3-[2-methyl-6-(1,3-thiazol-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]butan-1-one

C17H23N5OS — CID 125000494

About 3-methyl-1-[(3S)-3-[2-methyl-6-(1,3-thiazol-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]butan-1-one

3-methyl-1-[(3S)-3-[2-methyl-6-(1,3-thiazol-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]butan-1-one (PubChem CID 125000494) has the molecular formula C17H23N5OS and a molecular weight of 345.47 g/mol. Its IUPAC name is 3-methyl-1-[(3S)-3-[2-methyl-6-(1,3-thiazol-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]butan-1-one.

Molecular Properties

• Compound Name: 3-methyl-1-[(3S)-3-[2-methyl-6-(1,3-thiazol-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]butan-1-one
• PubChem CID: 125000494
• Molecular Formula: C17H23N5OS
• Molecular Weight: 345.47 g/mol
• Exact Mass: 345.16
• IUPAC Name: 3-methyl-1-[(3S)-3-[2-methyl-6-(1,3-thiazol-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]butan-1-one
• SMILES: Cc1nc(Nc2nccs2)cc([C@H]2CCN(C(=O)CC(C)C)C2)n1
• InChI: InChI=1S/C17H23N5OS/c1-11(2)8-16(23)22-6-4-13(10-22)14-9-15(20-12(3)19-14)21-17-18-5-7-24-17/h5,7,9,11,13H,4,6,8,10H2,1-3H3,(H,18,19,20,21)/t13-/m0/s1
• InChIKey: RWCDBCVSZFMOLX-ZDUSSCGKSA-N
• XLogP: 3.35
• TPSA: 71.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	345.47
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-methyl-1-[(3S)-3-[2-methyl-6-(1,3-thiazol-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]butan-1-one (CID 125000494) is 3-methyl-1-[(3S)-3-[2-methyl-6-(1,3-thiazol-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]butan-1-one.

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

The canonical SMILES for 3-methyl-1-[(3S)-3-[2-methyl-6-(1,3-thiazol-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]butan-1-one is Cc1nc(Nc2nccs2)cc([C@H]2CCN(C(=O)CC(C)C)C2)n1.

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

The InChIKey is RWCDBCVSZFMOLX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H23N5OS/c1-11(2)8-16(23)22-6-4-13(10-22)14-9-15(20-12(3)19-14)21-17-18-5-7-24-17/h5,7,9,11,13H,4,6,8,10H2,1-3H3,(H,18,19,20,21)/t13-/m0/s1.

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

3-methyl-1-[(3S)-3-[2-methyl-6-(1,3-thiazol-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]butan-1-one has a molecular weight of 345.47 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-1-[(3S)-3-[2-methyl-6-(1,3-thiazol-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 125000494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).