tert-butyl N-amino-N-[2-[cyclopentyl(methyl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate

C17H26N6O2 — CID 177168109

IUPACtert-butyl N-amino-N-[2-[cyclopentyl(methyl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate
SMILESCN(c1nc(N(N)C(=O)OC(C)(C)C)c2cccn2n1)C1CCCC1
InChIInChI=1S/C17H26N6O2/c1-17(2,3)25-16(24)23(18)14-13-10-7-11-22(13)20-15(19-14)21(4)12-8-5-6-9-12/h7,10-12H,5-6,8-9,18H2,1-4H3
InChIKeyNKEUBRSCIWGBNG-UHFFFAOYSA-N
MW346.44 g/mol
LogP2.72
Rot. Bonds3

About tert-butyl N-amino-N-[2-[cyclopentyl(methyl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate

tert-butyl N-amino-N-[2-[cyclopentyl(methyl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate (PubChem CID 177168109) has the molecular formula C17H26N6O2 and a molecular weight of 346.44 g/mol. Its IUPAC name is tert-butyl N-amino-N-[2-[cyclopentyl(methyl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-amino-N-[2-[cyclopentyl(methyl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate
PubChem CID177168109
Molecular FormulaC17H26N6O2
Molecular Weight346.44 g/mol
Exact Mass346.21
IUPAC Nametert-butyl N-amino-N-[2-[cyclopentyl(methyl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate
SMILESCN(c1nc(N(N)C(=O)OC(C)(C)C)c2cccn2n1)C1CCCC1
InChIInChI=1S/C17H26N6O2/c1-17(2,3)25-16(24)23(18)14-13-10-7-11-22(13)20-15(19-14)21(4)12-8-5-6-9-12/h7,10-12H,5-6,8-9,18H2,1-4H3
InChIKeyNKEUBRSCIWGBNG-UHFFFAOYSA-N
XLogP2.72
TPSA88.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-amino-N-[2-[cyclopentyl(methyl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate?
The IUPAC name of tert-butyl N-amino-N-[2-[cyclopentyl(methyl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate (CID 177168109) is tert-butyl N-amino-N-[2-[cyclopentyl(methyl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-amino-N-[2-[cyclopentyl(methyl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-amino-N-[2-[cyclopentyl(methyl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate is CN(c1nc(N(N)C(=O)OC(C)(C)C)c2cccn2n1)C1CCCC1.
What is the InChIKey of tert-butyl N-amino-N-[2-[cyclopentyl(methyl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate?
The InChIKey is NKEUBRSCIWGBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O2/c1-17(2,3)25-16(24)23(18)14-13-10-7-11-22(13)20-15(19-14)21(4)12-8-5-6-9-12/h7,10-12H,5-6,8-9,18H2,1-4H3.
What are the key properties of tert-butyl N-amino-N-[2-[cyclopentyl(methyl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate?
tert-butyl N-amino-N-[2-[cyclopentyl(methyl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate has a molecular weight of 346.44 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-amino-N-[2-[cyclopentyl(methyl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate is sourced from PubChem (CID 177168109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).