3-amino-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]quinazolin-4-one

C24H26N6OS — CID 23155860

IUPAC3-amino-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]quinazolin-4-one
SMILESNn1c(SCCCN2CCN(c3ccc4ccccc4n3)CC2)nc2ccccc2c1=O
InChIInChI=1S/C24H26N6OS/c25-30-23(31)19-7-2-4-9-21(19)27-24(30)32-17-5-12-28-13-15-29(16-14-28)22-11-10-18-6-1-3-8-20(18)26-22/h1-4,6-11H,5,12-17,25H2
InChIKeyHLMKBCUKQMBYDR-UHFFFAOYSA-N
MW446.58 g/mol
LogP2.96
Rot. Bonds6

About 3-amino-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]quinazolin-4-one

3-amino-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]quinazolin-4-one (PubChem CID 23155860) has the molecular formula C24H26N6OS and a molecular weight of 446.58 g/mol. Its IUPAC name is 3-amino-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-amino-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]quinazolin-4-one
PubChem CID23155860
Molecular FormulaC24H26N6OS
Molecular Weight446.58 g/mol
Exact Mass446.19
IUPAC Name3-amino-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]quinazolin-4-one
SMILESNn1c(SCCCN2CCN(c3ccc4ccccc4n3)CC2)nc2ccccc2c1=O
InChIInChI=1S/C24H26N6OS/c25-30-23(31)19-7-2-4-9-21(19)27-24(30)32-17-5-12-28-13-15-29(16-14-28)22-11-10-18-6-1-3-8-20(18)26-22/h1-4,6-11H,5,12-17,25H2
InChIKeyHLMKBCUKQMBYDR-UHFFFAOYSA-N
XLogP2.96
TPSA80.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Tzb-30878
CID 11430418
2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethylsulfanyl]-3H-quinazolin-4-one
CID 136201717
3-Amino-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]-5,6,7-trihydro-3h-cyclopenta[d]pyrimidin-4-one
CID 23155834
3-Amino-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]pyrido[2,3-d]pyrimidin-4-one
CID 23155948
3-Amino-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]pyrido[3,2-d]pyrimidin-4-one
CID 23155951
2-(4-Methyl-piperazin-1-yl)-quinoline-4-carboxylic acid benzyl-methyl-amide
CID 11485632
3-Amino-5-chloro-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]-3Hquinazolin-4-one
CID 11178730
3-amino-5,6-dimethyl-2-[3-(4-quinolin-2-ylpiperazin-1-yl)-propylthio]-3H-thieno[2,3-d]pyrimidin-4-one
CID 11190823
3-Amino-5,6-dimethyl-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]-3h-thieno[2,3-d]pyrimidin-4-one
CID 11213399
3-Amino-6-fluoro-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]-3Hquinazolin-4-one
CID 11305391
3-Amino-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]-5,6,7,8,9-pentahydro-3h-cyclohepta[d]pyrimidin-4-one
CID 11328306
4-Amino-5-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 11329644

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-amino-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]quinazolin-4-one (CID 23155860) is 3-amino-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-amino-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-amino-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]quinazolin-4-one is Nn1c(SCCCN2CCN(c3ccc4ccccc4n3)CC2)nc2ccccc2c1=O.
What is the InChIKey of 3-amino-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]quinazolin-4-one?
The InChIKey is HLMKBCUKQMBYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6OS/c25-30-23(31)19-7-2-4-9-21(19)27-24(30)32-17-5-12-28-13-15-29(16-14-28)22-11-10-18-6-1-3-8-20(18)26-22/h1-4,6-11H,5,12-17,25H2.
What are the key properties of 3-amino-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]quinazolin-4-one?
3-amino-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]quinazolin-4-one has a molecular weight of 446.58 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 23155860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).