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

C19H24N6OS2 — CID 68742816

IUPAC6-amino-5-methyl-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1c(N)sc2nc(SCCCN3CCN(c4ccccn4)CC3)[nH]c(=O)c12
InChIInChI=1S/C19H24N6OS2/c1-13-15-17(26)22-19(23-18(15)28-16(13)20)27-12-4-7-24-8-10-25(11-9-24)14-5-2-3-6-21-14/h2-3,5-6H,4,7-12,20H2,1H3,(H,22,23,26)
InChIKeyJUJWEHCUFXLCGI-UHFFFAOYSA-N
MW416.58 g/mol
LogP2.57
Rot. Bonds6

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

6-amino-5-methyl-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 68742816) has the molecular formula C19H24N6OS2 and a molecular weight of 416.58 g/mol. Its IUPAC name is 6-amino-5-methyl-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-amino-5-methyl-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID68742816
Molecular FormulaC19H24N6OS2
Molecular Weight416.58 g/mol
Exact Mass416.15
IUPAC Name6-amino-5-methyl-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1c(N)sc2nc(SCCCN3CCN(c4ccccn4)CC3)[nH]c(=O)c12
InChIInChI=1S/C19H24N6OS2/c1-13-15-17(26)22-19(23-18(15)28-16(13)20)27-12-4-7-24-8-10-25(11-9-24)14-5-2-3-6-21-14/h2-3,5-6H,4,7-12,20H2,1H3,(H,22,23,26)
InChIKeyJUJWEHCUFXLCGI-UHFFFAOYSA-N
XLogP2.57
TPSA91.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.58
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 6-amino-5-methyl-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-amino-5-methyl-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 68742816) is 6-amino-5-methyl-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-amino-5-methyl-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-amino-5-methyl-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one is Cc1c(N)sc2nc(SCCCN3CCN(c4ccccn4)CC3)[nH]c(=O)c12.
What is the InChIKey of 6-amino-5-methyl-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is JUJWEHCUFXLCGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6OS2/c1-13-15-17(26)22-19(23-18(15)28-16(13)20)27-12-4-7-24-8-10-25(11-9-24)14-5-2-3-6-21-14/h2-3,5-6H,4,7-12,20H2,1H3,(H,22,23,26).
What are the key properties of 6-amino-5-methyl-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one?
6-amino-5-methyl-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 416.58 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-methyl-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 68742816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).