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

C29H31N7OS2 — CID 23155950

IUPAC3-amino-5,6-dimethyl-2-[3-[4-(3-phenylquinoxalin-2-yl)piperazin-1-yl]propylsulfanyl]thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(SCCCN3CCN(c4nc5ccccc5nc4-c4ccccc4)CC3)n(N)c(=O)c2c1C
InChIInChI=1S/C29H31N7OS2/c1-19-20(2)39-27-24(19)28(37)36(30)29(33-27)38-18-8-13-34-14-16-35(17-15-34)26-25(21-9-4-3-5-10-21)31-22-11-6-7-12-23(22)32-26/h3-7,9-12H,8,13-18,30H2,1-2H3
InChIKeyMPEGWVZSANJAMN-UHFFFAOYSA-N
MW557.75 g/mol
LogP4.70
Rot. Bonds7

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

3-amino-5,6-dimethyl-2-[3-[4-(3-phenylquinoxalin-2-yl)piperazin-1-yl]propylsulfanyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 23155950) has the molecular formula C29H31N7OS2 and a molecular weight of 557.75 g/mol. Its IUPAC name is 3-amino-5,6-dimethyl-2-[3-[4-(3-phenylquinoxalin-2-yl)piperazin-1-yl]propylsulfanyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-amino-5,6-dimethyl-2-[3-[4-(3-phenylquinoxalin-2-yl)piperazin-1-yl]propylsulfanyl]thieno[2,3-d]pyrimidin-4-one
PubChem CID23155950
Molecular FormulaC29H31N7OS2
Molecular Weight557.75 g/mol
Exact Mass557.20
IUPAC Name3-amino-5,6-dimethyl-2-[3-[4-(3-phenylquinoxalin-2-yl)piperazin-1-yl]propylsulfanyl]thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(SCCCN3CCN(c4nc5ccccc5nc4-c4ccccc4)CC3)n(N)c(=O)c2c1C
InChIInChI=1S/C29H31N7OS2/c1-19-20(2)39-27-24(19)28(37)36(30)29(33-27)38-18-8-13-34-14-16-35(17-15-34)26-25(21-9-4-3-5-10-21)31-22-11-6-7-12-23(22)32-26/h3-7,9-12H,8,13-18,30H2,1-2H3
InChIKeyMPEGWVZSANJAMN-UHFFFAOYSA-N
XLogP4.70
TPSA93.17 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.75
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-(3-phenylquinoxalin-2-yl)piperazin-1-yl]propylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-amino-5,6-dimethyl-2-[3-[4-(3-phenylquinoxalin-2-yl)piperazin-1-yl]propylsulfanyl]thieno[2,3-d]pyrimidin-4-one (CID 23155950) is 3-amino-5,6-dimethyl-2-[3-[4-(3-phenylquinoxalin-2-yl)piperazin-1-yl]propylsulfanyl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-amino-5,6-dimethyl-2-[3-[4-(3-phenylquinoxalin-2-yl)piperazin-1-yl]propylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-amino-5,6-dimethyl-2-[3-[4-(3-phenylquinoxalin-2-yl)piperazin-1-yl]propylsulfanyl]thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(SCCCN3CCN(c4nc5ccccc5nc4-c4ccccc4)CC3)n(N)c(=O)c2c1C.
What is the InChIKey of 3-amino-5,6-dimethyl-2-[3-[4-(3-phenylquinoxalin-2-yl)piperazin-1-yl]propylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is MPEGWVZSANJAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7OS2/c1-19-20(2)39-27-24(19)28(37)36(30)29(33-27)38-18-8-13-34-14-16-35(17-15-34)26-25(21-9-4-3-5-10-21)31-22-11-6-7-12-23(22)32-26/h3-7,9-12H,8,13-18,30H2,1-2H3.
What are the key properties of 3-amino-5,6-dimethyl-2-[3-[4-(3-phenylquinoxalin-2-yl)piperazin-1-yl]propylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
3-amino-5,6-dimethyl-2-[3-[4-(3-phenylquinoxalin-2-yl)piperazin-1-yl]propylsulfanyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 557.75 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5,6-dimethyl-2-[3-[4-(3-phenylquinoxalin-2-yl)piperazin-1-yl]propylsulfanyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 23155950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).