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

C20H26N6OS2 — CID 23155620

IUPAC3-amino-5,6-dimethyl-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propylsulfanyl]thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(SCCCN3CCN(c4ccccn4)CC3)n(N)c(=O)c2c1C
InChIInChI=1S/C20H26N6OS2/c1-14-15(2)29-18-17(14)19(27)26(21)20(23-18)28-13-5-8-24-9-11-25(12-10-24)16-6-3-4-7-22-16/h3-4,6-7H,5,8-13,21H2,1-2H3
InChIKeyHOABLJVFGVOCMM-UHFFFAOYSA-N
MW430.60 g/mol
LogP2.49
Rot. Bonds6

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

3-amino-5,6-dimethyl-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propylsulfanyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 23155620) has the molecular formula C20H26N6OS2 and a molecular weight of 430.60 g/mol. Its IUPAC name is 3-amino-5,6-dimethyl-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propylsulfanyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-amino-5,6-dimethyl-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propylsulfanyl]thieno[2,3-d]pyrimidin-4-one
PubChem CID23155620
Molecular FormulaC20H26N6OS2
Molecular Weight430.60 g/mol
Exact Mass430.16
IUPAC Name3-amino-5,6-dimethyl-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propylsulfanyl]thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(SCCCN3CCN(c4ccccn4)CC3)n(N)c(=O)c2c1C
InChIInChI=1S/C20H26N6OS2/c1-14-15(2)29-18-17(14)19(27)26(21)20(23-18)28-13-5-8-24-9-11-25(12-10-24)16-6-3-4-7-22-16/h3-4,6-7H,5,8-13,21H2,1-2H3
InChIKeyHOABLJVFGVOCMM-UHFFFAOYSA-N
XLogP2.49
TPSA80.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.60
LogP ≤ 52.49
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-pyridin-2-ylpiperazin-1-yl)propylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-amino-5,6-dimethyl-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propylsulfanyl]thieno[2,3-d]pyrimidin-4-one (CID 23155620) is 3-amino-5,6-dimethyl-2-[3-(4-pyridin-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-pyridin-2-ylpiperazin-1-yl)propylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-amino-5,6-dimethyl-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propylsulfanyl]thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(SCCCN3CCN(c4ccccn4)CC3)n(N)c(=O)c2c1C.
What is the InChIKey of 3-amino-5,6-dimethyl-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is HOABLJVFGVOCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6OS2/c1-14-15(2)29-18-17(14)19(27)26(21)20(23-18)28-13-5-8-24-9-11-25(12-10-24)16-6-3-4-7-22-16/h3-4,6-7H,5,8-13,21H2,1-2H3.
What are the key properties of 3-amino-5,6-dimethyl-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
3-amino-5,6-dimethyl-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propylsulfanyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 430.60 g/mol, XLogP of 2.49, 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-pyridin-2-ylpiperazin-1-yl)propylsulfanyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 23155620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).