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

C19H25N7OS2 — CID 10388051

IUPAC3-amino-6-ethyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylsulfanyl]thieno[2,3-d]pyrimidin-4-one
SMILESCCc1cc2c(=O)n(N)c(SCCCN3CCN(c4ncccn4)CC3)nc2s1
InChIInChI=1S/C19H25N7OS2/c1-2-14-13-15-16(29-14)23-19(26(20)17(15)27)28-12-4-7-24-8-10-25(11-9-24)18-21-5-3-6-22-18/h3,5-6,13H,2,4,7-12,20H2,1H3
InChIKeyIFTKFQOWJSYLHC-UHFFFAOYSA-N
MW431.59 g/mol
LogP1.83
Rot. Bonds7

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

3-amino-6-ethyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylsulfanyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 10388051) has the molecular formula C19H25N7OS2 and a molecular weight of 431.59 g/mol. Its IUPAC name is 3-amino-6-ethyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylsulfanyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-amino-6-ethyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylsulfanyl]thieno[2,3-d]pyrimidin-4-one
PubChem CID10388051
Molecular FormulaC19H25N7OS2
Molecular Weight431.59 g/mol
Exact Mass431.16
IUPAC Name3-amino-6-ethyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylsulfanyl]thieno[2,3-d]pyrimidin-4-one
SMILESCCc1cc2c(=O)n(N)c(SCCCN3CCN(c4ncccn4)CC3)nc2s1
InChIInChI=1S/C19H25N7OS2/c1-2-14-13-15-16(29-14)23-19(26(20)17(15)27)28-12-4-7-24-8-10-25(11-9-24)18-21-5-3-6-22-18/h3,5-6,13H,2,4,7-12,20H2,1H3
InChIKeyIFTKFQOWJSYLHC-UHFFFAOYSA-N
XLogP1.83
TPSA93.17 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.59
LogP ≤ 51.83
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-6-ethyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-amino-6-ethyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylsulfanyl]thieno[2,3-d]pyrimidin-4-one (CID 10388051) is 3-amino-6-ethyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylsulfanyl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-amino-6-ethyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-amino-6-ethyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylsulfanyl]thieno[2,3-d]pyrimidin-4-one is CCc1cc2c(=O)n(N)c(SCCCN3CCN(c4ncccn4)CC3)nc2s1.
What is the InChIKey of 3-amino-6-ethyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is IFTKFQOWJSYLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N7OS2/c1-2-14-13-15-16(29-14)23-19(26(20)17(15)27)28-12-4-7-24-8-10-25(11-9-24)18-21-5-3-6-22-18/h3,5-6,13H,2,4,7-12,20H2,1H3.
What are the key properties of 3-amino-6-ethyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
3-amino-6-ethyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylsulfanyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 431.59 g/mol, XLogP of 1.83, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-ethyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylsulfanyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 10388051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).