tert-butyl (3S)-3-[2-[8-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]ethynyl]-3-hydroxypiperidine-1-carboxylate

C21H24N6O4 — CID 129383423

IUPACtert-butyl (3S)-3-[2-[8-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]ethynyl]-3-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@](O)(C#Cc2cn3nc(-c4ccco4)nc3c(N)n2)C1
InChIInChI=1S/C21H24N6O4/c1-20(2,3)31-19(28)26-10-5-8-21(29,13-26)9-7-14-12-27-18(16(22)23-14)24-17(25-27)15-6-4-11-30-15/h4,6,11-12,29H,5,8,10,13H2,1-3H3,(H2,22,23)/t21-/m0/s1
InChIKeyRNNYDIZBSGVLKF-NRFANRHFSA-N
MW424.46 g/mol
LogP2.08
Rot. Bonds1

About tert-butyl (3S)-3-[2-[8-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]ethynyl]-3-hydroxypiperidine-1-carboxylate

tert-butyl (3S)-3-[2-[8-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]ethynyl]-3-hydroxypiperidine-1-carboxylate (PubChem CID 129383423) has the molecular formula C21H24N6O4 and a molecular weight of 424.46 g/mol. Its IUPAC name is tert-butyl (3S)-3-[2-[8-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]ethynyl]-3-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[2-[8-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]ethynyl]-3-hydroxypiperidine-1-carboxylate
PubChem CID129383423
Molecular FormulaC21H24N6O4
Molecular Weight424.46 g/mol
Exact Mass424.19
IUPAC Nametert-butyl (3S)-3-[2-[8-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]ethynyl]-3-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@](O)(C#Cc2cn3nc(-c4ccco4)nc3c(N)n2)C1
InChIInChI=1S/C21H24N6O4/c1-20(2,3)31-19(28)26-10-5-8-21(29,13-26)9-7-14-12-27-18(16(22)23-14)24-17(25-27)15-6-4-11-30-15/h4,6,11-12,29H,5,8,10,13H2,1-3H3,(H2,22,23)/t21-/m0/s1
InChIKeyRNNYDIZBSGVLKF-NRFANRHFSA-N
XLogP2.08
TPSA132.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl (3S)-3-[2-[8-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]ethynyl]-3-hydroxypiperidine-1-carboxylate with MolForge

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Related Compounds

[3-[8-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]phenyl]-pyrrolidin-1-ylmethanone
CID 11372234
N-[3-[8-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]prop-2-ynyl]-2,4,6-trifluorobenzamide
CID 69450035
ethyl 1-[8-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazine-6-carbonyl]piperidine-3-carboxylate
CID 69455070
2-(furan-2-yl)-6-[3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyprop-1-ynyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-amine
CID 11153902
tert-butyl 4-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]piperazine-1-carboxylate
CID 155512576
tert-butyl (3R)-3-cyano-3-hydroxypiperidine-1-carboxylate
CID 98060953
tert-butyl 4-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]piperidine-1-carboxylate
CID 118726012
tert-butyl 3-hydroxy-3-(2-pyridin-2-ylethynyl)azetidine-1-carboxylate
CID 90344395
tert-butyl 4-[2-[4-(2-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-pyridinyl]ethynyl]-4-hydroxypiperidine-1-carboxylate
CID 175403882
tert-butyl 4-[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]piperidine-1-carboxylate
CID 118300921
tert-butyl 1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate
CID 68685842
1-O-tert-butyl 3-O-ethyl 3-[2-[6-(trifluoromethyl)-2-pyridinyl]ethynyl]piperidine-1,3-dicarboxylate
CID 167488462

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[2-[8-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]ethynyl]-3-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[2-[8-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]ethynyl]-3-hydroxypiperidine-1-carboxylate (CID 129383423) is tert-butyl (3S)-3-[2-[8-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]ethynyl]-3-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[2-[8-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]ethynyl]-3-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[2-[8-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]ethynyl]-3-hydroxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@](O)(C#Cc2cn3nc(-c4ccco4)nc3c(N)n2)C1.
What is the InChIKey of tert-butyl (3S)-3-[2-[8-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]ethynyl]-3-hydroxypiperidine-1-carboxylate?
The InChIKey is RNNYDIZBSGVLKF-NRFANRHFSA-N. The full InChI is InChI=1S/C21H24N6O4/c1-20(2,3)31-19(28)26-10-5-8-21(29,13-26)9-7-14-12-27-18(16(22)23-14)24-17(25-27)15-6-4-11-30-15/h4,6,11-12,29H,5,8,10,13H2,1-3H3,(H2,22,23)/t21-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[2-[8-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]ethynyl]-3-hydroxypiperidine-1-carboxylate?
tert-butyl (3S)-3-[2-[8-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]ethynyl]-3-hydroxypiperidine-1-carboxylate has a molecular weight of 424.46 g/mol, XLogP of 2.08, 1 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[2-[8-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]ethynyl]-3-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 129383423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).