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

C19H24N8O3 — CID 68685842

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CC2CCN(c3nc(N)n4nc(-c5ccco5)nc4n3)C2C1
InChIInChI=1S/C19H24N8O3/c1-19(2,3)30-18(28)25-9-11-6-7-26(12(11)10-25)16-22-15(20)27-17(23-16)21-14(24-27)13-5-4-8-29-13/h4-5,8,11-12H,6-7,9-10H2,1-3H3,(H2,20,21,22,23,24)
InChIKeyOTYIYNBEPQLMTQ-UHFFFAOYSA-N
MW412.45 g/mol
LogP1.81
Rot. Bonds2

About 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

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 (PubChem CID 68685842) has the molecular formula C19H24N8O3 and a molecular weight of 412.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID68685842
Molecular FormulaC19H24N8O3
Molecular Weight412.45 g/mol
Exact Mass412.20
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CC2CCN(c3nc(N)n4nc(-c5ccco5)nc4n3)C2C1
InChIInChI=1S/C19H24N8O3/c1-19(2,3)30-18(28)25-9-11-6-7-26(12(11)10-25)16-22-15(20)27-17(23-16)21-14(24-27)13-5-4-8-29-13/h4-5,8,11-12H,6-7,9-10H2,1-3H3,(H2,20,21,22,23,24)
InChIKeyOTYIYNBEPQLMTQ-UHFFFAOYSA-N
XLogP1.81
TPSA127.91 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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
[(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]azetidin-2-yl]-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]piperidin-1-yl]methanone
CID 171744882
[(2R)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidin-2-yl]-[4-(morpholine-4-carbonyl)piperazin-1-yl]methanone
CID 171744961
4-[4-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]-3-methylbenzoic acid;hydrochloride
CID 169210598
[(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidin-2-yl]-[4-[(1-methylcyclobutyl)methyl]piperazin-1-yl]methanone
CID 174296304
2-(furan-2-yl)-5-[1-(quinolin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 68685821
5-(2-ethylpiperazin-1-yl)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 69432575
tert-butyl (3S)-3-[[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenylpropanoyl]amino]piperidine-1-carboxylate
CID 146186312
1-[(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidine-2-carbonyl]-N-pyrazin-2-ylpiperidine-4-carboxamide
CID 171744785
tert-butyl 4-[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]piperidine-1-carboxylate
CID 118300921
6-[4-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]pyridine-2-carboxylic acid
CID 169210671
tert-butyl 1-(6-chloropyridazin-3-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate
CID 137481317

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CC2CCN(c3nc(N)n4nc(-c5ccco5)nc4n3)C2C1.
What is the InChIKey of 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?
The InChIKey is OTYIYNBEPQLMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N8O3/c1-19(2,3)30-18(28)25-9-11-6-7-26(12(11)10-25)16-22-15(20)27-17(23-16)21-14(24-27)13-5-4-8-29-13/h4-5,8,11-12H,6-7,9-10H2,1-3H3,(H2,20,21,22,23,24).
What are the key properties of 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?
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 has a molecular weight of 412.45 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 68685842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).