2-[[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one

C17H23N7OS — CID 136662235

IUPAC2-[[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCCn1c(CN(C)Cc2nc3ccsc3c(=O)[nH]2)nnc1C1CC(N)C1
InChIInChI=1S/C17H23N7OS/c1-3-24-14(21-22-16(24)10-6-11(18)7-10)9-23(2)8-13-19-12-4-5-26-15(12)17(25)20-13/h4-5,10-11H,3,6-9,18H2,1-2H3,(H,19,20,25)
InChIKeyDMYZHTUBPIGAPN-UHFFFAOYSA-N
MW373.49 g/mol
LogP1.43
Rot. Bonds6

About 2-[[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one

2-[[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 136662235) has the molecular formula C17H23N7OS and a molecular weight of 373.49 g/mol. Its IUPAC name is 2-[[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID136662235
Molecular FormulaC17H23N7OS
Molecular Weight373.49 g/mol
Exact Mass373.17
IUPAC Name2-[[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCCn1c(CN(C)Cc2nc3ccsc3c(=O)[nH]2)nnc1C1CC(N)C1
InChIInChI=1S/C17H23N7OS/c1-3-24-14(21-22-16(24)10-6-11(18)7-10)9-23(2)8-13-19-12-4-5-26-15(12)17(25)20-13/h4-5,10-11H,3,6-9,18H2,1-2H3,(H,19,20,25)
InChIKeyDMYZHTUBPIGAPN-UHFFFAOYSA-N
XLogP1.43
TPSA105.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one with MolForge

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Related Compounds

2-[[[5-(3-aminocyclobutyl)-4-methyl-1,2,4-triazol-3-yl]methyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136664861
3-[4-ethyl-5-[[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine
CID 91784287
2-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135777080
3-[4-ethyl-5-[[methyl-[(5-phenyl-1,2-oxazol-3-yl)methyl]amino]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine
CID 91797860
2-[[(3-fluorophenyl)methyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135777082
N,2-dimethyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]cyclopropane-1-carboxamide
CID 137294354
3-[4-ethyl-5-[[methyl-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]amino]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine
CID 91791098
N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]methanesulfonamide
CID 135992532
2-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 137303323
2-[[methyl-(4,5,6-trimethylpyrimidin-2-yl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 163317705
2-[[(2-hydroxy-2-phenylpropyl)-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136532006
2-[[[(2R)-2-hydroxy-2-phenylpropyl]-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136857776

Frequently Asked Questions

What is the IUPAC name of 2-[[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 136662235) is 2-[[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one is CCn1c(CN(C)Cc2nc3ccsc3c(=O)[nH]2)nnc1C1CC(N)C1.
What is the InChIKey of 2-[[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is DMYZHTUBPIGAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N7OS/c1-3-24-14(21-22-16(24)10-6-11(18)7-10)9-23(2)8-13-19-12-4-5-26-15(12)17(25)20-13/h4-5,10-11H,3,6-9,18H2,1-2H3,(H,19,20,25).
What are the key properties of 2-[[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
2-[[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 373.49 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 136662235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).