tert-butyl N-[4-ethyl-1-methyl-7-(2-phenylimidazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]carbamate

C24H27N9O2 — CID 67500128

IUPACtert-butyl N-[4-ethyl-1-methyl-7-(2-phenylimidazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]carbamate
SMILESCCC1c2nnc(C)n2-c2cnc(-n3ccnc3-c3ccccc3)nc2N1NC(=O)OC(C)(C)C
InChIInChI=1S/C24H27N9O2/c1-6-17-21-29-28-15(2)32(21)18-14-26-22(27-20(18)33(17)30-23(34)35-24(3,4)5)31-13-12-25-19(31)16-10-8-7-9-11-16/h7-14,17H,6H2,1-5H3,(H,30,34)
InChIKeyYASVTRPCPMORCN-UHFFFAOYSA-N
MW473.54 g/mol
LogP3.93
Rot. Bonds4

About tert-butyl N-[4-ethyl-1-methyl-7-(2-phenylimidazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]carbamate

tert-butyl N-[4-ethyl-1-methyl-7-(2-phenylimidazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]carbamate (PubChem CID 67500128) has the molecular formula C24H27N9O2 and a molecular weight of 473.54 g/mol. Its IUPAC name is tert-butyl N-[4-ethyl-1-methyl-7-(2-phenylimidazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-ethyl-1-methyl-7-(2-phenylimidazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]carbamate
PubChem CID67500128
Molecular FormulaC24H27N9O2
Molecular Weight473.54 g/mol
Exact Mass473.23
IUPAC Nametert-butyl N-[4-ethyl-1-methyl-7-(2-phenylimidazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]carbamate
SMILESCCC1c2nnc(C)n2-c2cnc(-n3ccnc3-c3ccccc3)nc2N1NC(=O)OC(C)(C)C
InChIInChI=1S/C24H27N9O2/c1-6-17-21-29-28-15(2)32(21)18-14-26-22(27-20(18)33(17)30-23(34)35-24(3,4)5)31-13-12-25-19(31)16-10-8-7-9-11-16/h7-14,17H,6H2,1-5H3,(H,30,34)
InChIKeyYASVTRPCPMORCN-UHFFFAOYSA-N
XLogP3.93
TPSA115.88 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.54
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-ethyl-1-methyl-7-(2-phenylimidazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]carbamate?
The IUPAC name of tert-butyl N-[4-ethyl-1-methyl-7-(2-phenylimidazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]carbamate (CID 67500128) is tert-butyl N-[4-ethyl-1-methyl-7-(2-phenylimidazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-ethyl-1-methyl-7-(2-phenylimidazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-ethyl-1-methyl-7-(2-phenylimidazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]carbamate is CCC1c2nnc(C)n2-c2cnc(-n3ccnc3-c3ccccc3)nc2N1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-ethyl-1-methyl-7-(2-phenylimidazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]carbamate?
The InChIKey is YASVTRPCPMORCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N9O2/c1-6-17-21-29-28-15(2)32(21)18-14-26-22(27-20(18)33(17)30-23(34)35-24(3,4)5)31-13-12-25-19(31)16-10-8-7-9-11-16/h7-14,17H,6H2,1-5H3,(H,30,34).
What are the key properties of tert-butyl N-[4-ethyl-1-methyl-7-(2-phenylimidazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]carbamate?
tert-butyl N-[4-ethyl-1-methyl-7-(2-phenylimidazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]carbamate has a molecular weight of 473.54 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-ethyl-1-methyl-7-(2-phenylimidazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]carbamate is sourced from PubChem (CID 67500128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).