tert-butyl (3R)-3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidine-1-carboxylate

C21H27N7O3 — CID 118466874

IUPACtert-butyl (3R)-3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](c2cc(Nc3cc4n(n3)CCOC4)c3ncnn3c2)C1
InChIInChI=1S/C21H27N7O3/c1-21(2,3)31-20(29)26-5-4-14(10-26)15-8-17(19-22-13-23-28(19)11-15)24-18-9-16-12-30-7-6-27(16)25-18/h8-9,11,13-14H,4-7,10,12H2,1-3H3,(H,24,25)/t14-/m0/s1
InChIKeyDALYQNGSVDZVSH-AWEZNQCLSA-N
MW425.49 g/mol
LogP2.92
Rot. Bonds3

About tert-butyl (3R)-3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidine-1-carboxylate (PubChem CID 118466874) has the molecular formula C21H27N7O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is tert-butyl (3R)-3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidine-1-carboxylate
PubChem CID118466874
Molecular FormulaC21H27N7O3
Molecular Weight425.49 g/mol
Exact Mass425.22
IUPAC Nametert-butyl (3R)-3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](c2cc(Nc3cc4n(n3)CCOC4)c3ncnn3c2)C1
InChIInChI=1S/C21H27N7O3/c1-21(2,3)31-20(29)26-5-4-14(10-26)15-8-17(19-22-13-23-28(19)11-15)24-18-9-16-12-30-7-6-27(16)25-18/h8-9,11,13-14H,4-7,10,12H2,1-3H3,(H,24,25)/t14-/m0/s1
InChIKeyDALYQNGSVDZVSH-AWEZNQCLSA-N
XLogP2.92
TPSA98.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl (3R)-3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[8-[(6-methoxypyridazin-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidine-1-carboxylate
CID 118466959
N-[6-[(3R)-piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-amine
CID 118456725
tert-butyl N-(6-chloro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-N-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl)carbamate;N-(6-chloro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-amine
CID 158217214
tert-butyl 4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)piperidine-1-carboxylate
CID 168797719
1-[(3S)-3-[8-(5,7-dihydro-4H-pyrazolo[1,5-c][1,3]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]cyclohexyl]prop-2-en-1-one
CID 129060788
tert-butyl N-(6-chloro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-N-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl)carbamate
CID 118467004
tert-butyl 3-[8-[(1-methylpyrazol-4-yl)amino]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]pyrrolidine-1-carboxylate
CID 118456699
tert-butyl N-[6-(3-aminocyclopentyl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-N-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl)carbamate;tert-butyl N-[6-[3-(benzylamino)cyclopentyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-N-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl)carbamate
CID 162225336
tert-butyl 3-(2,6-dimethyl-4-pyridinyl)pyrrolidine-1-carboxylate
CID 135135114
tert-butyl (3R)-3-[6-[(6-chloro-2-methyl-3-oxopyridazin-4-yl)amino]-3-pyridinyl]pyrrolidine-1-carboxylate
CID 66742894
tert-butyl (3R)-3-pyridin-4-ylpyrrolidine-1-carboxylate
CID 86336206
3-[8-[(1-methylpyrazol-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidine-1-carbonitrile
CID 118456698

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidine-1-carboxylate (CID 118466874) is tert-butyl (3R)-3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](c2cc(Nc3cc4n(n3)CCOC4)c3ncnn3c2)C1.
What is the InChIKey of tert-butyl (3R)-3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidine-1-carboxylate?
The InChIKey is DALYQNGSVDZVSH-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H27N7O3/c1-21(2,3)31-20(29)26-5-4-14(10-26)15-8-17(19-22-13-23-28(19)11-15)24-18-9-16-12-30-7-6-27(16)25-18/h8-9,11,13-14H,4-7,10,12H2,1-3H3,(H,24,25)/t14-/m0/s1.
What are the key properties of tert-butyl (3R)-3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidine-1-carboxylate has a molecular weight of 425.49 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 118466874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).