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

C66H85N21O9 — CID 158454137

IUPACtert-butyl 5-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl (3S)-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]piperidine-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]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC=C(c2cc(Nc3cc4n(n3)CCOC4)c3ncnn3c2)C1.CC(C)(C)OC(=O)N1CCC[C@@H](c2cc(Nc3cc4n(n3)CCOC4)c3ncnn3c2)C1.CC(C)(C)OC(=O)N1CCC[C@H](c2cc(Nc3cc4n(n3)CCOC4)c3ncnn3c2)C1
InChIInChI=1S/2C22H29N7O3.C22H27N7O3/c3*1-22(2,3)32-21(30)27-6-4-5-15(11-27)16-9-18(20-23-14-24-29(20)12-16)25-19-10-17-13-31-8-7-28(17)26-19/h2*9-10,12,14-15H,4-8,11,13H2,1-3H3,(H,25,26);5,9-10,12,14H,4,6-8,11,13H2,1-3H3,(H,25,26)/t2*15-;/m10./s1
InChIKeyHEJATPLNWCLZOI-UIPGKBEOSA-N
MW1316.54 g/mol
LogP9.85
Rot. Bonds9

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

tert-butyl 5-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl (3S)-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]piperidine-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]piperidine-1-carboxylate (PubChem CID 158454137) has the molecular formula C66H85N21O9 and a molecular weight of 1316.54 g/mol. Its IUPAC name is tert-butyl 5-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl (3S)-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]piperidine-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]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl (3S)-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]piperidine-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]piperidine-1-carboxylate
PubChem CID158454137
Molecular FormulaC66H85N21O9
Molecular Weight1316.54 g/mol
Exact Mass1315.68
IUPAC Nametert-butyl 5-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl (3S)-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]piperidine-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]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC=C(c2cc(Nc3cc4n(n3)CCOC4)c3ncnn3c2)C1.CC(C)(C)OC(=O)N1CCC[C@@H](c2cc(Nc3cc4n(n3)CCOC4)c3ncnn3c2)C1.CC(C)(C)OC(=O)N1CCC[C@H](c2cc(Nc3cc4n(n3)CCOC4)c3ncnn3c2)C1
InChIInChI=1S/2C22H29N7O3.C22H27N7O3/c3*1-22(2,3)32-21(30)27-6-4-5-15(11-27)16-9-18(20-23-14-24-29(20)12-16)25-19-10-17-13-31-8-7-28(17)26-19/h2*9-10,12,14-15H,4-8,11,13H2,1-3H3,(H,25,26);5,9-10,12,14H,4,6-8,11,13H2,1-3H3,(H,25,26)/t2*15-;/m10./s1
InChIKeyHEJATPLNWCLZOI-UIPGKBEOSA-N
XLogP9.85
TPSA296.43 Ų
H-Bond Donors3
H-Bond Acceptors27
Rotatable Bonds9
Heavy Atoms96
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001316.54
LogP ≤ 59.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl (3S)-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]piperidine-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]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 5-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl (3S)-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]piperidine-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]piperidine-1-carboxylate (CID 158454137) is tert-butyl 5-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl (3S)-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]piperidine-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]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl (3S)-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]piperidine-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]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 5-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl (3S)-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]piperidine-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]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC=C(c2cc(Nc3cc4n(n3)CCOC4)c3ncnn3c2)C1.CC(C)(C)OC(=O)N1CCC[C@@H](c2cc(Nc3cc4n(n3)CCOC4)c3ncnn3c2)C1.CC(C)(C)OC(=O)N1CCC[C@H](c2cc(Nc3cc4n(n3)CCOC4)c3ncnn3c2)C1.
What is the InChIKey of tert-butyl 5-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl (3S)-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]piperidine-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]piperidine-1-carboxylate?
The InChIKey is HEJATPLNWCLZOI-UIPGKBEOSA-N. The full InChI is InChI=1S/2C22H29N7O3.C22H27N7O3/c3*1-22(2,3)32-21(30)27-6-4-5-15(11-27)16-9-18(20-23-14-24-29(20)12-16)25-19-10-17-13-31-8-7-28(17)26-19/h2*9-10,12,14-15H,4-8,11,13H2,1-3H3,(H,25,26);5,9-10,12,14H,4,6-8,11,13H2,1-3H3,(H,25,26)/t2*15-;/m10./s1.
What are the key properties of tert-butyl 5-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl (3S)-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]piperidine-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]piperidine-1-carboxylate?
tert-butyl 5-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl (3S)-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]piperidine-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]piperidine-1-carboxylate has a molecular weight of 1316.54 g/mol, XLogP of 9.85, 9 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl (3S)-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]piperidine-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]piperidine-1-carboxylate is sourced from PubChem (CID 158454137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).