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

C21H25FN4O2 — CID 92551346

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

(2S)-2-(3-fluorophenoxy)-1-[2-[(3R)-piperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one (PubChem CID 92551346) has the molecular formula C21H25FN4O2 and a molecular weight of 384.46 g/mol. Its IUPAC name is (2S)-2-(3-fluorophenoxy)-1-[2-[(3R)-piperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one.

Molecular Properties

• Compound Name: (2S)-2-(3-fluorophenoxy)-1-[2-[(3R)-piperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one
• PubChem CID: 92551346
• Molecular Formula: C21H25FN4O2
• Molecular Weight: 384.46 g/mol
• Exact Mass: 384.20
• IUPAC Name: (2S)-2-(3-fluorophenoxy)-1-[2-[(3R)-piperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one
• SMILES: C[C@H](Oc1cccc(F)c1)C(=O)N1CCc2nc([C@@H]3CCCNC3)ncc2C1
• InChI: InChI=1S/C21H25FN4O2/c1-14(28-18-6-2-5-17(22)10-18)21(27)26-9-7-19-16(13-26)12-24-20(25-19)15-4-3-8-23-11-15/h2,5-6,10,12,14-15,23H,3-4,7-9,11,13H2,1H3/t14-,15+/m0/s1
• InChIKey: VFXVKFMVTUVMJQ-LSDHHAIUSA-N
• XLogP: 2.43
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.46
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S)-2-(3-fluorophenoxy)-1-[2-[(3R)-piperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one (CID 92551346) is (2S)-2-(3-fluorophenoxy)-1-[2-[(3R)-piperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one.

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

The canonical SMILES for (2S)-2-(3-fluorophenoxy)-1-[2-[(3R)-piperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one is C[C@H](Oc1cccc(F)c1)C(=O)N1CCc2nc([C@@H]3CCCNC3)ncc2C1.

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

The InChIKey is VFXVKFMVTUVMJQ-LSDHHAIUSA-N. The full InChI is InChI=1S/C21H25FN4O2/c1-14(28-18-6-2-5-17(22)10-18)21(27)26-9-7-19-16(13-26)12-24-20(25-19)15-4-3-8-23-11-15/h2,5-6,10,12,14-15,23H,3-4,7-9,11,13H2,1H3/t14-,15+/m0/s1.

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

(2S)-2-(3-fluorophenoxy)-1-[2-[(3R)-piperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one has a molecular weight of 384.46 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(3-fluorophenoxy)-1-[2-[(3R)-piperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one is sourced from PubChem (CID 92551346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).