tert-butyl N-[(2S)-1-amino-4-(7-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)butan-2-yl]carbamate

C18H24N6O2S — CID 69444834

IUPACtert-butyl N-[(2S)-1-amino-4-(7-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)butan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CN)CCc1nc2nccc(-c3cccs3)n2n1
InChIInChI=1S/C18H24N6O2S/c1-18(2,3)26-17(25)21-12(11-19)6-7-15-22-16-20-9-8-13(24(16)23-15)14-5-4-10-27-14/h4-5,8-10,12H,6-7,11,19H2,1-3H3,(H,21,25)/t12-/m0/s1
InChIKeyXFVPHERDMYIBOC-LBPRGKRZSA-N
MW388.50 g/mol
LogP2.64
Rot. Bonds6

About tert-butyl N-[(2S)-1-amino-4-(7-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)butan-2-yl]carbamate

tert-butyl N-[(2S)-1-amino-4-(7-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)butan-2-yl]carbamate (PubChem CID 69444834) has the molecular formula C18H24N6O2S and a molecular weight of 388.50 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-amino-4-(7-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-amino-4-(7-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)butan-2-yl]carbamate
PubChem CID69444834
Molecular FormulaC18H24N6O2S
Molecular Weight388.50 g/mol
Exact Mass388.17
IUPAC Nametert-butyl N-[(2S)-1-amino-4-(7-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)butan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CN)CCc1nc2nccc(-c3cccs3)n2n1
InChIInChI=1S/C18H24N6O2S/c1-18(2,3)26-17(25)21-12(11-19)6-7-15-22-16-20-9-8-13(24(16)23-15)14-5-4-10-27-14/h4-5,8-10,12H,6-7,11,19H2,1-3H3,(H,21,25)/t12-/m0/s1
InChIKeyXFVPHERDMYIBOC-LBPRGKRZSA-N
XLogP2.64
TPSA107.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(2S)-1-amino-4-(7-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)butan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[1-oxo-1-[(7-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]propan-2-yl]carbamate
CID 58894104
N-(7-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propanamide
CID 58894131
tert-butyl N-[1-amino-4-(2-hydroxyphenyl)butan-2-yl]carbamate
CID 84730429
N-(7-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)cyclohexanecarboxamide
CID 58894125
tert-butyl N-(3-amino-1-oxo-1-thiophen-2-ylpropan-2-yl)carbamate
CID 67508736
tert-butyl N-[(1S,2R)-2-nitro-1-thiophen-2-ylpropyl]carbamate
CID 46201421
(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyrimidin-2-ylbutanoic acid
CID 154019269
tert-butyl N-[(2S)-1,5-diamino-5-oxopentan-2-yl]carbamate
CID 176793158
tert-butyl N-[1-(thiophen-2-ylamino)propan-2-yl]carbamate
CID 90458389
thiophen-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 56997717
tert-butyl N-[(2R)-1-hydroxy-4-oxo-4-thiophen-2-ylbutan-2-yl]carbamate
CID 71508403
tert-butyl N-[2-amino-1-(2-methylpyrimidin-4-yl)ethyl]carbamate
CID 115527043

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-amino-4-(7-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-amino-4-(7-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)butan-2-yl]carbamate (CID 69444834) is tert-butyl N-[(2S)-1-amino-4-(7-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-amino-4-(7-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-amino-4-(7-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)butan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](CN)CCc1nc2nccc(-c3cccs3)n2n1.
What is the InChIKey of tert-butyl N-[(2S)-1-amino-4-(7-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)butan-2-yl]carbamate?
The InChIKey is XFVPHERDMYIBOC-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H24N6O2S/c1-18(2,3)26-17(25)21-12(11-19)6-7-15-22-16-20-9-8-13(24(16)23-15)14-5-4-10-27-14/h4-5,8-10,12H,6-7,11,19H2,1-3H3,(H,21,25)/t12-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-amino-4-(7-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)butan-2-yl]carbamate?
tert-butyl N-[(2S)-1-amino-4-(7-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)butan-2-yl]carbamate has a molecular weight of 388.50 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-amino-4-(7-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)butan-2-yl]carbamate is sourced from PubChem (CID 69444834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).