7-(3-fluoro-4-morpholin-4-ylphenyl)-5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpyrido[4,3-d]pyrimidin-4-one

C23H26FN5O3 — CID 66959403

About 7-(3-fluoro-4-morpholin-4-ylphenyl)-5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpyrido[4,3-d]pyrimidin-4-one

7-(3-fluoro-4-morpholin-4-ylphenyl)-5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpyrido[4,3-d]pyrimidin-4-one (PubChem CID 66959403) has the molecular formula C23H26FN5O3 and a molecular weight of 439.49 g/mol. Its IUPAC name is 7-(3-fluoro-4-morpholin-4-ylphenyl)-5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 7-(3-fluoro-4-morpholin-4-ylphenyl)-5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 66959403
• Molecular Formula: C23H26FN5O3
• Molecular Weight: 439.49 g/mol
• Exact Mass: 439.20
• IUPAC Name: 7-(3-fluoro-4-morpholin-4-ylphenyl)-5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpyrido[4,3-d]pyrimidin-4-one
• SMILES: Cn1cnc2cc(-c3ccc(N4CCOCC4)c(F)c3)nc(N3CC[C@H](CO)C3)c2c1=O
• InChI: InChI=1S/C23H26FN5O3/c1-27-14-25-19-11-18(16-2-3-20(17(24)10-16)28-6-8-32-9-7-28)26-22(21(19)23(27)31)29-5-4-15(12-29)13-30/h2-3,10-11,14-15,30H,4-9,12-13H2,1H3/t15-/m0/s1
• InChIKey: ZHPOMEQFTSTETG-HNNXBMFYSA-N
• XLogP: 1.79
• TPSA: 83.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.49
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-(3-fluoro-4-morpholin-4-ylphenyl)-5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpyrido[4,3-d]pyrimidin-4-one?

The IUPAC name of 7-(3-fluoro-4-morpholin-4-ylphenyl)-5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpyrido[4,3-d]pyrimidin-4-one (CID 66959403) is 7-(3-fluoro-4-morpholin-4-ylphenyl)-5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpyrido[4,3-d]pyrimidin-4-one.

What is the SMILES notation for 7-(3-fluoro-4-morpholin-4-ylphenyl)-5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpyrido[4,3-d]pyrimidin-4-one?

The canonical SMILES for 7-(3-fluoro-4-morpholin-4-ylphenyl)-5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpyrido[4,3-d]pyrimidin-4-one is Cn1cnc2cc(-c3ccc(N4CCOCC4)c(F)c3)nc(N3CC[C@H](CO)C3)c2c1=O.

What is the InChIKey of 7-(3-fluoro-4-morpholin-4-ylphenyl)-5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpyrido[4,3-d]pyrimidin-4-one?

The InChIKey is ZHPOMEQFTSTETG-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H26FN5O3/c1-27-14-25-19-11-18(16-2-3-20(17(24)10-16)28-6-8-32-9-7-28)26-22(21(19)23(27)31)29-5-4-15(12-29)13-30/h2-3,10-11,14-15,30H,4-9,12-13H2,1H3/t15-/m0/s1.

What are the key properties of 7-(3-fluoro-4-morpholin-4-ylphenyl)-5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpyrido[4,3-d]pyrimidin-4-one?

7-(3-fluoro-4-morpholin-4-ylphenyl)-5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpyrido[4,3-d]pyrimidin-4-one has a molecular weight of 439.49 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-fluoro-4-morpholin-4-ylphenyl)-5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 66959403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).