(2R)-1-[(2S)-2-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-2-methyl-3-(3-methylpyrazol-1-yl)propan-1-one

C21H28N6O2 — CID 92562466

About (2R)-1-[(2S)-2-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-2-methyl-3-(3-methylpyrazol-1-yl)propan-1-one

(2R)-1-[(2S)-2-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-2-methyl-3-(3-methylpyrazol-1-yl)propan-1-one (PubChem CID 92562466) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-2-methyl-3-(3-methylpyrazol-1-yl)propan-1-one.

Molecular Properties

• Compound Name: (2R)-1-[(2S)-2-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-2-methyl-3-(3-methylpyrazol-1-yl)propan-1-one
• PubChem CID: 92562466
• Molecular Formula: C21H28N6O2
• Molecular Weight: 396.50 g/mol
• Exact Mass: 396.23
• IUPAC Name: (2R)-1-[(2S)-2-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-2-methyl-3-(3-methylpyrazol-1-yl)propan-1-one
• SMILES: CC(=O)N1CCc2nc([C@@H]3CCCN3C(=O)[C@H](C)Cn3ccc(C)n3)ncc2C1
• InChI: InChI=1S/C21H28N6O2/c1-14(12-26-10-6-15(2)24-26)21(29)27-8-4-5-19(27)20-22-11-17-13-25(16(3)28)9-7-18(17)23-20/h6,10-11,14,19H,4-5,7-9,12-13H2,1-3H3/t14-,19+/m1/s1
• InChIKey: MFELDTHGQYSNNE-KUHUBIRLSA-N
• XLogP: 1.89
• TPSA: 84.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.50
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-2-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-2-methyl-3-(3-methylpyrazol-1-yl)propan-1-one?

The IUPAC name of (2R)-1-[(2S)-2-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-2-methyl-3-(3-methylpyrazol-1-yl)propan-1-one (CID 92562466) is (2R)-1-[(2S)-2-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-2-methyl-3-(3-methylpyrazol-1-yl)propan-1-one.

What is the SMILES notation for (2R)-1-[(2S)-2-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-2-methyl-3-(3-methylpyrazol-1-yl)propan-1-one?

The canonical SMILES for (2R)-1-[(2S)-2-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-2-methyl-3-(3-methylpyrazol-1-yl)propan-1-one is CC(=O)N1CCc2nc([C@@H]3CCCN3C(=O)[C@H](C)Cn3ccc(C)n3)ncc2C1.

What is the InChIKey of (2R)-1-[(2S)-2-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-2-methyl-3-(3-methylpyrazol-1-yl)propan-1-one?

The InChIKey is MFELDTHGQYSNNE-KUHUBIRLSA-N. The full InChI is InChI=1S/C21H28N6O2/c1-14(12-26-10-6-15(2)24-26)21(29)27-8-4-5-19(27)20-22-11-17-13-25(16(3)28)9-7-18(17)23-20/h6,10-11,14,19H,4-5,7-9,12-13H2,1-3H3/t14-,19+/m1/s1.

What are the key properties of (2R)-1-[(2S)-2-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-2-methyl-3-(3-methylpyrazol-1-yl)propan-1-one?

(2R)-1-[(2S)-2-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-2-methyl-3-(3-methylpyrazol-1-yl)propan-1-one has a molecular weight of 396.50 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(2S)-2-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-2-methyl-3-(3-methylpyrazol-1-yl)propan-1-one is sourced from PubChem (CID 92562466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).