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

C16H21N7OS — CID 136664861

IUPAC2-[[[5-(3-aminocyclobutyl)-4-methyl-1,2,4-triazol-3-yl]methyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCN(Cc1nc2ccsc2c(=O)[nH]1)Cc1nnc(C2CC(N)C2)n1C
InChIInChI=1S/C16H21N7OS/c1-22(7-12-18-11-3-4-25-14(11)16(24)19-12)8-13-20-21-15(23(13)2)9-5-10(17)6-9/h3-4,9-10H,5-8,17H2,1-2H3,(H,18,19,24)
InChIKeyNBMWMIKRDADGIM-UHFFFAOYSA-N
MW359.46 g/mol
LogP0.95
Rot. Bonds5

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

2-[[[5-(3-aminocyclobutyl)-4-methyl-1,2,4-triazol-3-yl]methyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 136664861) has the molecular formula C16H21N7OS and a molecular weight of 359.46 g/mol. Its IUPAC name is 2-[[[5-(3-aminocyclobutyl)-4-methyl-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-methyl-1,2,4-triazol-3-yl]methyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID136664861
Molecular FormulaC16H21N7OS
Molecular Weight359.46 g/mol
Exact Mass359.15
IUPAC Name2-[[[5-(3-aminocyclobutyl)-4-methyl-1,2,4-triazol-3-yl]methyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCN(Cc1nc2ccsc2c(=O)[nH]1)Cc1nnc(C2CC(N)C2)n1C
InChIInChI=1S/C16H21N7OS/c1-22(7-12-18-11-3-4-25-14(11)16(24)19-12)8-13-20-21-15(23(13)2)9-5-10(17)6-9/h3-4,9-10H,5-8,17H2,1-2H3,(H,18,19,24)
InChIKeyNBMWMIKRDADGIM-UHFFFAOYSA-N
XLogP0.95
TPSA105.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[[5-(3-aminocyclobutyl)-4-methyl-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-ethyl-1,2,4-triazol-3-yl]methyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136662235
3-[4-methyl-5-[[methyl(1H-pyrazol-5-ylmethyl)amino]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine
CID 91798054
2-[[(2-hydroxy-2-phenylpropyl)-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136532006
2-[[(3-fluorophenyl)methyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135777082
2-[[[(2R)-2-hydroxy-2-phenylpropyl]-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136857776
N,2-dimethyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]cyclopropane-1-carboxamide
CID 137294354
N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]methanesulfonamide
CID 135992532
2-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135777080
2-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 137303323
3-[4-methyl-5-[[methyl-[(3-phenyl-1H-pyrazol-5-yl)methyl]amino]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine
CID 91777665
2-[[methyl-(4,5,6-trimethylpyrimidin-2-yl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 163317705
2-[[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride
CID 137136908

Frequently Asked Questions

What is the IUPAC name of 2-[[[5-(3-aminocyclobutyl)-4-methyl-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-methyl-1,2,4-triazol-3-yl]methyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 136664861) is 2-[[[5-(3-aminocyclobutyl)-4-methyl-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-methyl-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-methyl-1,2,4-triazol-3-yl]methyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one is CN(Cc1nc2ccsc2c(=O)[nH]1)Cc1nnc(C2CC(N)C2)n1C.
What is the InChIKey of 2-[[[5-(3-aminocyclobutyl)-4-methyl-1,2,4-triazol-3-yl]methyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is NBMWMIKRDADGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N7OS/c1-22(7-12-18-11-3-4-25-14(11)16(24)19-12)8-13-20-21-15(23(13)2)9-5-10(17)6-9/h3-4,9-10H,5-8,17H2,1-2H3,(H,18,19,24).
What are the key properties of 2-[[[5-(3-aminocyclobutyl)-4-methyl-1,2,4-triazol-3-yl]methyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
2-[[[5-(3-aminocyclobutyl)-4-methyl-1,2,4-triazol-3-yl]methyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 359.46 g/mol, XLogP of 0.95, 5 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-methyl-1,2,4-triazol-3-yl]methyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 136664861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).