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

C21H28N6O2 — CID 92562650

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

(2R)-1-[2-[(3S)-1-acetylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(5-methylpyrazol-1-yl)propan-1-one (PubChem CID 92562650) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is (2R)-1-[2-[(3S)-1-acetylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(5-methylpyrazol-1-yl)propan-1-one.

Molecular Properties

• Compound Name: (2R)-1-[2-[(3S)-1-acetylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(5-methylpyrazol-1-yl)propan-1-one
• PubChem CID: 92562650
• Molecular Formula: C21H28N6O2
• Molecular Weight: 396.50 g/mol
• Exact Mass: 396.23
• IUPAC Name: (2R)-1-[2-[(3S)-1-acetylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(5-methylpyrazol-1-yl)propan-1-one
• SMILES: CC(=O)N1CCC[C@H](c2ncc3c(n2)CCN(C(=O)[C@@H](C)n2nccc2C)C3)C1
• InChI: InChI=1S/C21H28N6O2/c1-14-6-8-23-27(14)15(2)21(29)26-10-7-19-18(13-26)11-22-20(24-19)17-5-4-9-25(12-17)16(3)28/h6,8,11,15,17H,4-5,7,9-10,12-13H2,1-3H3/t15-,17+/m1/s1
• InChIKey: OWWHQDWYDKVULL-WBVHZDCISA-N
• XLogP: 1.85
• TPSA: 84.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.50
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2R)-1-[2-[(3S)-1-acetylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(5-methylpyrazol-1-yl)propan-1-one (CID 92562650) is (2R)-1-[2-[(3S)-1-acetylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(5-methylpyrazol-1-yl)propan-1-one.

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

The canonical SMILES for (2R)-1-[2-[(3S)-1-acetylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(5-methylpyrazol-1-yl)propan-1-one is CC(=O)N1CCC[C@H](c2ncc3c(n2)CCN(C(=O)[C@@H](C)n2nccc2C)C3)C1.

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

The InChIKey is OWWHQDWYDKVULL-WBVHZDCISA-N. The full InChI is InChI=1S/C21H28N6O2/c1-14-6-8-23-27(14)15(2)21(29)26-10-7-19-18(13-26)11-22-20(24-19)17-5-4-9-25(12-17)16(3)28/h6,8,11,15,17H,4-5,7,9-10,12-13H2,1-3H3/t15-,17+/m1/s1.

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

(2R)-1-[2-[(3S)-1-acetylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(5-methylpyrazol-1-yl)propan-1-one has a molecular weight of 396.50 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[2-[(3S)-1-acetylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(5-methylpyrazol-1-yl)propan-1-one is sourced from PubChem (CID 92562650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).