3-amino-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]pyrido[2,3-d]pyrimidin-4-one

C23H25N7OS — CID 23155948

About 3-amino-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]pyrido[2,3-d]pyrimidin-4-one

3-amino-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]pyrido[2,3-d]pyrimidin-4-one (PubChem CID 23155948) has the molecular formula C23H25N7OS and a molecular weight of 447.57 g/mol. Its IUPAC name is 3-amino-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-amino-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]pyrido[2,3-d]pyrimidin-4-one
• PubChem CID: 23155948
• Molecular Formula: C23H25N7OS
• Molecular Weight: 447.57 g/mol
• Exact Mass: 447.18
• IUPAC Name: 3-amino-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]pyrido[2,3-d]pyrimidin-4-one
• SMILES: Nn1c(SCCCN2CCN(c3ccc4ccccc4n3)CC2)nc2ncccc2c1=O
• InChI: InChI=1S/C23H25N7OS/c24-30-22(31)18-6-3-10-25-21(18)27-23(30)32-16-4-11-28-12-14-29(15-13-28)20-9-8-17-5-1-2-7-19(17)26-20/h1-3,5-10H,4,11-16,24H2
• InChIKey: YHOYHBANAWEKNE-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 93.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.57
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]pyrido[2,3-d]pyrimidin-4-one?

The IUPAC name of 3-amino-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]pyrido[2,3-d]pyrimidin-4-one (CID 23155948) is 3-amino-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]pyrido[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 3-amino-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]pyrido[2,3-d]pyrimidin-4-one?

The canonical SMILES for 3-amino-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]pyrido[2,3-d]pyrimidin-4-one is Nn1c(SCCCN2CCN(c3ccc4ccccc4n3)CC2)nc2ncccc2c1=O.

What is the InChIKey of 3-amino-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]pyrido[2,3-d]pyrimidin-4-one?

The InChIKey is YHOYHBANAWEKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7OS/c24-30-22(31)18-6-3-10-25-21(18)27-23(30)32-16-4-11-28-12-14-29(15-13-28)20-9-8-17-5-1-2-7-19(17)26-20/h1-3,5-10H,4,11-16,24H2.

What are the key properties of 3-amino-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]pyrido[2,3-d]pyrimidin-4-one?

3-amino-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 447.57 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 23155948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).