2-[(2S)-2-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethanone

C22H33N5O2 — CID 124799269

About 2-[(2S)-2-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethanone

2-[(2S)-2-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethanone (PubChem CID 124799269) has the molecular formula C22H33N5O2 and a molecular weight of 399.54 g/mol. Its IUPAC name is 2-[(2S)-2-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(2S)-2-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethanone
• PubChem CID: 124799269
• Molecular Formula: C22H33N5O2
• Molecular Weight: 399.54 g/mol
• Exact Mass: 399.26
• IUPAC Name: 2-[(2S)-2-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethanone
• SMILES: CC(=O)N1CCc2nc([C@@H]3CCCN3CC(=O)N3C[C@@H](C)C[C@H](C)C3)ncc2C1
• InChI: InChI=1S/C22H33N5O2/c1-15-9-16(2)12-27(11-15)21(29)14-26-7-4-5-20(26)22-23-10-18-13-25(17(3)28)8-6-19(18)24-22/h10,15-16,20H,4-9,11-14H2,1-3H3/t15-,16-,20-/m0/s1
• InChIKey: HNHPJRKMFGPNIS-FTRWYGJKSA-N
• XLogP: 2.02
• TPSA: 69.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.54
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[(2S)-2-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethanone (CID 124799269) is 2-[(2S)-2-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethanone.

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

The canonical SMILES for 2-[(2S)-2-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethanone is CC(=O)N1CCc2nc([C@@H]3CCCN3CC(=O)N3C[C@@H](C)C[C@H](C)C3)ncc2C1.

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

The InChIKey is HNHPJRKMFGPNIS-FTRWYGJKSA-N. The full InChI is InChI=1S/C22H33N5O2/c1-15-9-16(2)12-27(11-15)21(29)14-26-7-4-5-20(26)22-23-10-18-13-25(17(3)28)8-6-19(18)24-22/h10,15-16,20H,4-9,11-14H2,1-3H3/t15-,16-,20-/m0/s1.

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

2-[(2S)-2-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethanone has a molecular weight of 399.54 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-2-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethanone is sourced from PubChem (CID 124799269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).