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

C22H25FN4O2 — CID 110241586

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

1-[3-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-3-(2-fluorophenyl)propan-1-one (PubChem CID 110241586) has the molecular formula C22H25FN4O2 and a molecular weight of 396.47 g/mol. Its IUPAC name is 1-[3-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-3-(2-fluorophenyl)propan-1-one.

Molecular Properties

• Compound Name: 1-[3-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-3-(2-fluorophenyl)propan-1-one
• PubChem CID: 110241586
• Molecular Formula: C22H25FN4O2
• Molecular Weight: 396.47 g/mol
• Exact Mass: 396.20
• IUPAC Name: 1-[3-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-3-(2-fluorophenyl)propan-1-one
• SMILES: CC(=O)N1CCc2nc(C3CCN(C(=O)CCc4ccccc4F)C3)ncc2C1
• InChI: InChI=1S/C22H25FN4O2/c1-15(28)26-11-9-20-18(14-26)12-24-22(25-20)17-8-10-27(13-17)21(29)7-6-16-4-2-3-5-19(16)23/h2-5,12,17H,6-11,13-14H2,1H3
• InChIKey: DTGNDNKVOLNYFP-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 66.40 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.47
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[3-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-3-(2-fluorophenyl)propan-1-one (CID 110241586) is 1-[3-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-3-(2-fluorophenyl)propan-1-one.

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

The canonical SMILES for 1-[3-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-3-(2-fluorophenyl)propan-1-one is CC(=O)N1CCc2nc(C3CCN(C(=O)CCc4ccccc4F)C3)ncc2C1.

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

The InChIKey is DTGNDNKVOLNYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O2/c1-15(28)26-11-9-20-18(14-26)12-24-22(25-20)17-8-10-27(13-17)21(29)7-6-16-4-2-3-5-19(16)23/h2-5,12,17H,6-11,13-14H2,1H3.

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

1-[3-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-3-(2-fluorophenyl)propan-1-one has a molecular weight of 396.47 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-3-(2-fluorophenyl)propan-1-one is sourced from PubChem (CID 110241586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).