[3-[(4-methoxy-5-quinoxalin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]-1-methylcyclobutyl] N-tert-butylcarbamate

C25H29N7O3 — CID 170643101

IUPAC[3-[(4-methoxy-5-quinoxalin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]-1-methylcyclobutyl] N-tert-butylcarbamate
SMILESCOc1nc(NC2CC(C)(OC(=O)NC(C)(C)C)C2)nn2ccc(-c3ccc4nccnc4c3)c12
InChIInChI=1S/C25H29N7O3/c1-24(2,3)30-23(33)35-25(4)13-16(14-25)28-22-29-21(34-5)20-17(8-11-32(20)31-22)15-6-7-18-19(12-15)27-10-9-26-18/h6-12,16H,13-14H2,1-5H3,(H,28,31)(H,30,33)
InChIKeyZZXAANPUNJDYRM-UHFFFAOYSA-N
MW475.55 g/mol
LogP4.21
Rot. Bonds5

About [3-[(4-methoxy-5-quinoxalin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]-1-methylcyclobutyl] N-tert-butylcarbamate

[3-[(4-methoxy-5-quinoxalin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]-1-methylcyclobutyl] N-tert-butylcarbamate (PubChem CID 170643101) has the molecular formula C25H29N7O3 and a molecular weight of 475.55 g/mol. Its IUPAC name is [3-[(4-methoxy-5-quinoxalin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]-1-methylcyclobutyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[3-[(4-methoxy-5-quinoxalin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]-1-methylcyclobutyl] N-tert-butylcarbamate
PubChem CID170643101
Molecular FormulaC25H29N7O3
Molecular Weight475.55 g/mol
Exact Mass475.23
IUPAC Name[3-[(4-methoxy-5-quinoxalin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]-1-methylcyclobutyl] N-tert-butylcarbamate
SMILESCOc1nc(NC2CC(C)(OC(=O)NC(C)(C)C)C2)nn2ccc(-c3ccc4nccnc4c3)c12
InChIInChI=1S/C25H29N7O3/c1-24(2,3)30-23(33)35-25(4)13-16(14-25)28-22-29-21(34-5)20-17(8-11-32(20)31-22)15-6-7-18-19(12-15)27-10-9-26-18/h6-12,16H,13-14H2,1-5H3,(H,28,31)(H,30,33)
InChIKeyZZXAANPUNJDYRM-UHFFFAOYSA-N
XLogP4.21
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [3-[(4-methoxy-5-quinoxalin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]-1-methylcyclobutyl] N-tert-butylcarbamate?
The IUPAC name of [3-[(4-methoxy-5-quinoxalin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]-1-methylcyclobutyl] N-tert-butylcarbamate (CID 170643101) is [3-[(4-methoxy-5-quinoxalin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]-1-methylcyclobutyl] N-tert-butylcarbamate.
What is the SMILES notation for [3-[(4-methoxy-5-quinoxalin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]-1-methylcyclobutyl] N-tert-butylcarbamate?
The canonical SMILES for [3-[(4-methoxy-5-quinoxalin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]-1-methylcyclobutyl] N-tert-butylcarbamate is COc1nc(NC2CC(C)(OC(=O)NC(C)(C)C)C2)nn2ccc(-c3ccc4nccnc4c3)c12.
What is the InChIKey of [3-[(4-methoxy-5-quinoxalin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]-1-methylcyclobutyl] N-tert-butylcarbamate?
The InChIKey is ZZXAANPUNJDYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O3/c1-24(2,3)30-23(33)35-25(4)13-16(14-25)28-22-29-21(34-5)20-17(8-11-32(20)31-22)15-6-7-18-19(12-15)27-10-9-26-18/h6-12,16H,13-14H2,1-5H3,(H,28,31)(H,30,33).
What are the key properties of [3-[(4-methoxy-5-quinoxalin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]-1-methylcyclobutyl] N-tert-butylcarbamate?
[3-[(4-methoxy-5-quinoxalin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]-1-methylcyclobutyl] N-tert-butylcarbamate has a molecular weight of 475.55 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-methoxy-5-quinoxalin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]-1-methylcyclobutyl] N-tert-butylcarbamate is sourced from PubChem (CID 170643101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).