6-(3-chlorophenyl)-3-[(2S)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-8-methylpyrido[3,2-d]pyrimidin-4-one

C22H25ClN4O3 — CID 142602083

About 6-(3-chlorophenyl)-3-[(2S)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-8-methylpyrido[3,2-d]pyrimidin-4-one

6-(3-chlorophenyl)-3-[(2S)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-8-methylpyrido[3,2-d]pyrimidin-4-one (PubChem CID 142602083) has the molecular formula C22H25ClN4O3 and a molecular weight of 428.92 g/mol. Its IUPAC name is 6-(3-chlorophenyl)-3-[(2S)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-8-methylpyrido[3,2-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-(3-chlorophenyl)-3-[(2S)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-8-methylpyrido[3,2-d]pyrimidin-4-one
• PubChem CID: 142602083
• Molecular Formula: C22H25ClN4O3
• Molecular Weight: 428.92 g/mol
• Exact Mass: 428.16
• IUPAC Name: 6-(3-chlorophenyl)-3-[(2S)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-8-methylpyrido[3,2-d]pyrimidin-4-one
• SMILES: Cc1cc(-c2cccc(Cl)c2)nc2c(=O)n(C[C@@H](O)C[C@H]3NCCC[C@@H]3O)cnc12
• InChI: InChI=1S/C22H25ClN4O3/c1-13-8-17(14-4-2-5-15(23)9-14)26-21-20(13)25-12-27(22(21)30)11-16(28)10-18-19(29)6-3-7-24-18/h2,4-5,8-9,12,16,18-19,24,28-29H,3,6-7,10-11H2,1H3/t16-,18+,19-/m0/s1
• InChIKey: PACQRDLLOKMJOQ-UHOSZYNNSA-N
• XLogP: 2.28
• TPSA: 100.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.92
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-(3-chlorophenyl)-3-[(2S)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-8-methylpyrido[3,2-d]pyrimidin-4-one?

The IUPAC name of 6-(3-chlorophenyl)-3-[(2S)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-8-methylpyrido[3,2-d]pyrimidin-4-one (CID 142602083) is 6-(3-chlorophenyl)-3-[(2S)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-8-methylpyrido[3,2-d]pyrimidin-4-one.

What is the SMILES notation for 6-(3-chlorophenyl)-3-[(2S)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-8-methylpyrido[3,2-d]pyrimidin-4-one?

The canonical SMILES for 6-(3-chlorophenyl)-3-[(2S)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-8-methylpyrido[3,2-d]pyrimidin-4-one is Cc1cc(-c2cccc(Cl)c2)nc2c(=O)n(C[C@@H](O)C[C@H]3NCCC[C@@H]3O)cnc12.

What is the InChIKey of 6-(3-chlorophenyl)-3-[(2S)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-8-methylpyrido[3,2-d]pyrimidin-4-one?

The InChIKey is PACQRDLLOKMJOQ-UHOSZYNNSA-N. The full InChI is InChI=1S/C22H25ClN4O3/c1-13-8-17(14-4-2-5-15(23)9-14)26-21-20(13)25-12-27(22(21)30)11-16(28)10-18-19(29)6-3-7-24-18/h2,4-5,8-9,12,16,18-19,24,28-29H,3,6-7,10-11H2,1H3/t16-,18+,19-/m0/s1.

What are the key properties of 6-(3-chlorophenyl)-3-[(2S)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-8-methylpyrido[3,2-d]pyrimidin-4-one?

6-(3-chlorophenyl)-3-[(2S)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-8-methylpyrido[3,2-d]pyrimidin-4-one has a molecular weight of 428.92 g/mol, XLogP of 2.28, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-chlorophenyl)-3-[(2S)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-8-methylpyrido[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 142602083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).