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

C23H25N7OS — CID 23155951

IUPAC3-amino-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]pyrido[3,2-d]pyrimidin-4-one
SMILESNn1c(SCCCN2CCN(c3ccc4ccccc4n3)CC2)nc2cccnc2c1=O
InChIInChI=1S/C23H25N7OS/c24-30-22(31)21-19(7-3-10-25-21)27-23(30)32-16-4-11-28-12-14-29(15-13-28)20-9-8-17-5-1-2-6-18(17)26-20/h1-3,5-10H,4,11-16,24H2
InChIKeySPBSBKPLXWUEGQ-UHFFFAOYSA-N
MW447.57 g/mol
LogP2.36
Rot. Bonds6

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

3-amino-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]pyrido[3,2-d]pyrimidin-4-one (PubChem CID 23155951) 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[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-amino-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]pyrido[3,2-d]pyrimidin-4-one
PubChem CID23155951
Molecular FormulaC23H25N7OS
Molecular Weight447.57 g/mol
Exact Mass447.18
IUPAC Name3-amino-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]pyrido[3,2-d]pyrimidin-4-one
SMILESNn1c(SCCCN2CCN(c3ccc4ccccc4n3)CC2)nc2cccnc2c1=O
InChIInChI=1S/C23H25N7OS/c24-30-22(31)21-19(7-3-10-25-21)27-23(30)32-16-4-11-28-12-14-29(15-13-28)20-9-8-17-5-1-2-6-18(17)26-20/h1-3,5-10H,4,11-16,24H2
InChIKeySPBSBKPLXWUEGQ-UHFFFAOYSA-N
XLogP2.36
TPSA93.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.57
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]pyrido[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-amino-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]pyrido[3,2-d]pyrimidin-4-one (CID 23155951) is 3-amino-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]pyrido[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-amino-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]pyrido[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-amino-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]pyrido[3,2-d]pyrimidin-4-one is Nn1c(SCCCN2CCN(c3ccc4ccccc4n3)CC2)nc2cccnc2c1=O.
What is the InChIKey of 3-amino-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]pyrido[3,2-d]pyrimidin-4-one?
The InChIKey is SPBSBKPLXWUEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7OS/c24-30-22(31)21-19(7-3-10-25-21)27-23(30)32-16-4-11-28-12-14-29(15-13-28)20-9-8-17-5-1-2-6-18(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[3,2-d]pyrimidin-4-one?
3-amino-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]pyrido[3,2-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[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 23155951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).