tert-butyl 7-[[4-methoxy-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-azaspiro[3.5]nonane-2-carboxylate

C26H32N8O3 — CID 170642660

IUPACtert-butyl 7-[[4-methoxy-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-azaspiro[3.5]nonane-2-carboxylate
SMILESCOc1nc(NC2CCC3(CC2)CN(C(=O)OC(C)(C)C)C3)nn2ccc(-c3ccc4ncnn4c3)c12
InChIInChI=1S/C26H32N8O3/c1-25(2,3)37-24(35)32-14-26(15-32)10-7-18(8-11-26)29-23-30-22(36-4)21-19(9-12-33(21)31-23)17-5-6-20-27-16-28-34(20)13-17/h5-6,9,12-13,16,18H,7-8,10-11,14-15H2,1-4H3,(H,29,31)
InChIKeyCERPTWLGACPCEJ-UHFFFAOYSA-N
MW504.60 g/mol
LogP4.04
Rot. Bonds4

About tert-butyl 7-[[4-methoxy-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-azaspiro[3.5]nonane-2-carboxylate

tert-butyl 7-[[4-methoxy-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-azaspiro[3.5]nonane-2-carboxylate (PubChem CID 170642660) has the molecular formula C26H32N8O3 and a molecular weight of 504.60 g/mol. Its IUPAC name is tert-butyl 7-[[4-methoxy-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-azaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[[4-methoxy-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-azaspiro[3.5]nonane-2-carboxylate
PubChem CID170642660
Molecular FormulaC26H32N8O3
Molecular Weight504.60 g/mol
Exact Mass504.26
IUPAC Nametert-butyl 7-[[4-methoxy-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-azaspiro[3.5]nonane-2-carboxylate
SMILESCOc1nc(NC2CCC3(CC2)CN(C(=O)OC(C)(C)C)C3)nn2ccc(-c3ccc4ncnn4c3)c12
InChIInChI=1S/C26H32N8O3/c1-25(2,3)37-24(35)32-14-26(15-32)10-7-18(8-11-26)29-23-30-22(36-4)21-19(9-12-33(21)31-23)17-5-6-20-27-16-28-34(20)13-17/h5-6,9,12-13,16,18H,7-8,10-11,14-15H2,1-4H3,(H,29,31)
InChIKeyCERPTWLGACPCEJ-UHFFFAOYSA-N
XLogP4.04
TPSA111.18 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.60
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 7-[[4-methoxy-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-azaspiro[3.5]nonane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[[4-methoxy-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-azaspiro[3.5]nonane-2-carboxylate?
The IUPAC name of tert-butyl 7-[[4-methoxy-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-azaspiro[3.5]nonane-2-carboxylate (CID 170642660) is tert-butyl 7-[[4-methoxy-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-azaspiro[3.5]nonane-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[[4-methoxy-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-azaspiro[3.5]nonane-2-carboxylate?
The canonical SMILES for tert-butyl 7-[[4-methoxy-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-azaspiro[3.5]nonane-2-carboxylate is COc1nc(NC2CCC3(CC2)CN(C(=O)OC(C)(C)C)C3)nn2ccc(-c3ccc4ncnn4c3)c12.
What is the InChIKey of tert-butyl 7-[[4-methoxy-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-azaspiro[3.5]nonane-2-carboxylate?
The InChIKey is CERPTWLGACPCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N8O3/c1-25(2,3)37-24(35)32-14-26(15-32)10-7-18(8-11-26)29-23-30-22(36-4)21-19(9-12-33(21)31-23)17-5-6-20-27-16-28-34(20)13-17/h5-6,9,12-13,16,18H,7-8,10-11,14-15H2,1-4H3,(H,29,31).
What are the key properties of tert-butyl 7-[[4-methoxy-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-azaspiro[3.5]nonane-2-carboxylate?
tert-butyl 7-[[4-methoxy-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-azaspiro[3.5]nonane-2-carboxylate has a molecular weight of 504.60 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[[4-methoxy-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-azaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 170642660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).