tert-butyl N-[(2-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]carbamate;ethane;methane

C19H35N5O2 — CID 177168075

IUPACtert-butyl N-[(2-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]carbamate;ethane;methane
SMILESC.CC.CCC(CC)c1nc(NNC(=O)OC(C)(C)C)c2cccn2n1
InChIInChI=1S/C16H25N5O2.C2H6.CH4/c1-6-11(7-2)13-17-14(12-9-8-10-21(12)20-13)18-19-15(22)23-16(3,4)5;1-2;/h8-11H,6-7H2,1-5H3,(H,19,22)(H,17,18,20);1-2H3;1H4
InChIKeyNPHIIYJNGNQZLL-UHFFFAOYSA-N
MW365.52 g/mol
LogP5.15
Rot. Bonds5

About tert-butyl N-[(2-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]carbamate;ethane;methane

tert-butyl N-[(2-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]carbamate;ethane;methane (PubChem CID 177168075) has the molecular formula C19H35N5O2 and a molecular weight of 365.52 g/mol. Its IUPAC name is tert-butyl N-[(2-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]carbamate;ethane;methane.

Molecular Properties

Compound Nametert-butyl N-[(2-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]carbamate;ethane;methane
PubChem CID177168075
Molecular FormulaC19H35N5O2
Molecular Weight365.52 g/mol
Exact Mass365.28
IUPAC Nametert-butyl N-[(2-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]carbamate;ethane;methane
SMILESC.CC.CCC(CC)c1nc(NNC(=O)OC(C)(C)C)c2cccn2n1
InChIInChI=1S/C16H25N5O2.C2H6.CH4/c1-6-11(7-2)13-17-14(12-9-8-10-21(12)20-13)18-19-15(22)23-16(3,4)5;1-2;/h8-11H,6-7H2,1-5H3,(H,19,22)(H,17,18,20);1-2H3;1H4
InChIKeyNPHIIYJNGNQZLL-UHFFFAOYSA-N
XLogP5.15
TPSA80.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.52
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[(2-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]carbamate;ethane;methane?
The IUPAC name of tert-butyl N-[(2-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]carbamate;ethane;methane (CID 177168075) is tert-butyl N-[(2-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]carbamate;ethane;methane.
What is the SMILES notation for tert-butyl N-[(2-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]carbamate;ethane;methane?
The canonical SMILES for tert-butyl N-[(2-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]carbamate;ethane;methane is C.CC.CCC(CC)c1nc(NNC(=O)OC(C)(C)C)c2cccn2n1.
What is the InChIKey of tert-butyl N-[(2-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]carbamate;ethane;methane?
The InChIKey is NPHIIYJNGNQZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O2.C2H6.CH4/c1-6-11(7-2)13-17-14(12-9-8-10-21(12)20-13)18-19-15(22)23-16(3,4)5;1-2;/h8-11H,6-7H2,1-5H3,(H,19,22)(H,17,18,20);1-2H3;1H4.
What are the key properties of tert-butyl N-[(2-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]carbamate;ethane;methane?
tert-butyl N-[(2-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]carbamate;ethane;methane has a molecular weight of 365.52 g/mol, XLogP of 5.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]carbamate;ethane;methane is sourced from PubChem (CID 177168075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).