4-(3,5-dimethylpyrazol-1-yl)-1-[(2S)-2-[2-methyl-6-(methylamino)pyrimidin-4-yl]pyrrolidin-1-yl]butan-1-one

C19H28N6O — CID 124955437

About 4-(3,5-dimethylpyrazol-1-yl)-1-[(2S)-2-[2-methyl-6-(methylamino)pyrimidin-4-yl]pyrrolidin-1-yl]butan-1-one

4-(3,5-dimethylpyrazol-1-yl)-1-[(2S)-2-[2-methyl-6-(methylamino)pyrimidin-4-yl]pyrrolidin-1-yl]butan-1-one (PubChem CID 124955437) has the molecular formula C19H28N6O and a molecular weight of 356.47 g/mol. Its IUPAC name is 4-(3,5-dimethylpyrazol-1-yl)-1-[(2S)-2-[2-methyl-6-(methylamino)pyrimidin-4-yl]pyrrolidin-1-yl]butan-1-one.

Molecular Properties

• Compound Name: 4-(3,5-dimethylpyrazol-1-yl)-1-[(2S)-2-[2-methyl-6-(methylamino)pyrimidin-4-yl]pyrrolidin-1-yl]butan-1-one
• PubChem CID: 124955437
• Molecular Formula: C19H28N6O
• Molecular Weight: 356.47 g/mol
• Exact Mass: 356.23
• IUPAC Name: 4-(3,5-dimethylpyrazol-1-yl)-1-[(2S)-2-[2-methyl-6-(methylamino)pyrimidin-4-yl]pyrrolidin-1-yl]butan-1-one
• SMILES: CNc1cc([C@@H]2CCCN2C(=O)CCCn2nc(C)cc2C)nc(C)n1
• InChI: InChI=1S/C19H28N6O/c1-13-11-14(2)25(23-13)10-6-8-19(26)24-9-5-7-17(24)16-12-18(20-4)22-15(3)21-16/h11-12,17H,5-10H2,1-4H3,(H,20,21,22)/t17-/m0/s1
• InChIKey: FJWIWRIMCMZYPO-KRWDZBQOSA-N
• XLogP: 2.78
• TPSA: 75.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	356.47
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-(3,5-dimethylpyrazol-1-yl)-1-[(2S)-2-[2-methyl-6-(methylamino)pyrimidin-4-yl]pyrrolidin-1-yl]butan-1-one (CID 124955437) is 4-(3,5-dimethylpyrazol-1-yl)-1-[(2S)-2-[2-methyl-6-(methylamino)pyrimidin-4-yl]pyrrolidin-1-yl]butan-1-one.

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

The canonical SMILES for 4-(3,5-dimethylpyrazol-1-yl)-1-[(2S)-2-[2-methyl-6-(methylamino)pyrimidin-4-yl]pyrrolidin-1-yl]butan-1-one is CNc1cc([C@@H]2CCCN2C(=O)CCCn2nc(C)cc2C)nc(C)n1.

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

The InChIKey is FJWIWRIMCMZYPO-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H28N6O/c1-13-11-14(2)25(23-13)10-6-8-19(26)24-9-5-7-17(24)16-12-18(20-4)22-15(3)21-16/h11-12,17H,5-10H2,1-4H3,(H,20,21,22)/t17-/m0/s1.

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

4-(3,5-dimethylpyrazol-1-yl)-1-[(2S)-2-[2-methyl-6-(methylamino)pyrimidin-4-yl]pyrrolidin-1-yl]butan-1-one has a molecular weight of 356.47 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,5-dimethylpyrazol-1-yl)-1-[(2S)-2-[2-methyl-6-(methylamino)pyrimidin-4-yl]pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 124955437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).