3-amino-5,6-dimethyl-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]thieno[2,3-d]pyrimidin-4-one

C24H28N6OS2 — CID 11190823

IUPAC3-amino-5,6-dimethyl-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(SCCCN3CCN(c4ccc5ccccc5n4)CC3)n(N)c(=O)c2c1C
InChIInChI=1S/C24H28N6OS2/c1-16-17(2)33-22-21(16)23(31)30(25)24(27-22)32-15-5-10-28-11-13-29(14-12-28)20-9-8-18-6-3-4-7-19(18)26-20/h3-4,6-9H,5,10-15,25H2,1-2H3
InChIKeyVWVPNALHKWLANG-UHFFFAOYSA-N
MW480.66 g/mol
LogP3.64
Rot. Bonds6

About 3-amino-5,6-dimethyl-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]thieno[2,3-d]pyrimidin-4-one

3-amino-5,6-dimethyl-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 11190823) has the molecular formula C24H28N6OS2 and a molecular weight of 480.66 g/mol. Its IUPAC name is 3-amino-5,6-dimethyl-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-amino-5,6-dimethyl-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]thieno[2,3-d]pyrimidin-4-one
PubChem CID11190823
Molecular FormulaC24H28N6OS2
Molecular Weight480.66 g/mol
Exact Mass480.18
IUPAC Name3-amino-5,6-dimethyl-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(SCCCN3CCN(c4ccc5ccccc5n4)CC3)n(N)c(=O)c2c1C
InChIInChI=1S/C24H28N6OS2/c1-16-17(2)33-22-21(16)23(31)30(25)24(27-22)32-15-5-10-28-11-13-29(14-12-28)20-9-8-18-6-3-4-7-19(18)26-20/h3-4,6-9H,5,10-15,25H2,1-2H3
InChIKeyVWVPNALHKWLANG-UHFFFAOYSA-N
XLogP3.64
TPSA80.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.66
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5,6-dimethyl-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-amino-5,6-dimethyl-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]thieno[2,3-d]pyrimidin-4-one (CID 11190823) is 3-amino-5,6-dimethyl-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-amino-5,6-dimethyl-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-amino-5,6-dimethyl-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(SCCCN3CCN(c4ccc5ccccc5n4)CC3)n(N)c(=O)c2c1C.
What is the InChIKey of 3-amino-5,6-dimethyl-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is VWVPNALHKWLANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6OS2/c1-16-17(2)33-22-21(16)23(31)30(25)24(27-22)32-15-5-10-28-11-13-29(14-12-28)20-9-8-18-6-3-4-7-19(18)26-20/h3-4,6-9H,5,10-15,25H2,1-2H3.
What are the key properties of 3-amino-5,6-dimethyl-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
3-amino-5,6-dimethyl-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 480.66 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5,6-dimethyl-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 11190823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).