methane;methylidyne(pyridin-3-yl)azanium;[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]cyanamide;2-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-1-pyridin-3-ylguanidine

C46H47N16O2+ — CID 157348362

IUPACmethane;methylidyne(pyridin-3-yl)azanium;[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]cyanamide;2-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-1-pyridin-3-ylguanidine
SMILESC.C#[N+]c1cccnc1.N#CNc1ccc(-c2nc(N3CCOCC3)c3cccn3n2)cc1.N/C(=N\c1ccc(-c2nc(N3CCOCC3)c3cccn3n2)cc1)Nc1cccnc1
InChIInChI=1S/C22H22N8O.C17H16N6O.C6H5N2.CH4/c23-22(26-18-3-1-9-24-15-18)25-17-7-5-16(6-8-17)20-27-21(29-11-13-31-14-12-29)19-4-2-10-30(19)28-20;18-12-19-14-5-3-13(4-6-14)16-20-17(22-8-10-24-11-9-22)15-2-1-7-23(15)21-16;1-7-6-3-2-4-8-5-6;/h1-10,15H,11-14H2,(H3,23,25,26);1-7,19H,8-11H2;1-5H;1H4/q;;+1;
InChIKeyUPUOVMMBFMSBSN-UHFFFAOYSA-N
MW855.99 g/mol
LogP7.12
Rot. Bonds7

About methane;methylidyne(pyridin-3-yl)azanium;[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]cyanamide;2-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-1-pyridin-3-ylguanidine

methane;methylidyne(pyridin-3-yl)azanium;[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]cyanamide;2-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-1-pyridin-3-ylguanidine (PubChem CID 157348362) has the molecular formula C46H47N16O2+ and a molecular weight of 855.99 g/mol. Its IUPAC name is methane;methylidyne(pyridin-3-yl)azanium;[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]cyanamide;2-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-1-pyridin-3-ylguanidine.

Molecular Properties

Compound Namemethane;methylidyne(pyridin-3-yl)azanium;[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]cyanamide;2-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-1-pyridin-3-ylguanidine
PubChem CID157348362
Molecular FormulaC46H47N16O2+
Molecular Weight855.99 g/mol
Exact Mass855.41
IUPAC Namemethane;methylidyne(pyridin-3-yl)azanium;[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]cyanamide;2-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-1-pyridin-3-ylguanidine
SMILESC.C#[N+]c1cccnc1.N#CNc1ccc(-c2nc(N3CCOCC3)c3cccn3n2)cc1.N/C(=N\c1ccc(-c2nc(N3CCOCC3)c3cccn3n2)cc1)Nc1cccnc1
InChIInChI=1S/C22H22N8O.C17H16N6O.C6H5N2.CH4/c23-22(26-18-3-1-9-24-15-18)25-17-7-5-16(6-8-17)20-27-21(29-11-13-31-14-12-29)19-4-2-10-30(19)28-20;18-12-19-14-5-3-13(4-6-14)16-20-17(22-8-10-24-11-9-22)15-2-1-7-23(15)21-16;1-7-6-3-2-4-8-5-6;/h1-10,15H,11-14H2,(H3,23,25,26);1-7,19H,8-11H2;1-5H;1H4/q;;+1;
InChIKeyUPUOVMMBFMSBSN-UHFFFAOYSA-N
XLogP7.12
TPSA201.69 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500855.99
LogP ≤ 57.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methane;methylidyne(pyridin-3-yl)azanium;[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]cyanamide;2-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-1-pyridin-3-ylguanidine?
The IUPAC name of methane;methylidyne(pyridin-3-yl)azanium;[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]cyanamide;2-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-1-pyridin-3-ylguanidine (CID 157348362) is methane;methylidyne(pyridin-3-yl)azanium;[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]cyanamide;2-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-1-pyridin-3-ylguanidine.
What is the SMILES notation for methane;methylidyne(pyridin-3-yl)azanium;[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]cyanamide;2-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-1-pyridin-3-ylguanidine?
The canonical SMILES for methane;methylidyne(pyridin-3-yl)azanium;[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]cyanamide;2-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-1-pyridin-3-ylguanidine is C.C#[N+]c1cccnc1.N#CNc1ccc(-c2nc(N3CCOCC3)c3cccn3n2)cc1.N/C(=N\c1ccc(-c2nc(N3CCOCC3)c3cccn3n2)cc1)Nc1cccnc1.
What is the InChIKey of methane;methylidyne(pyridin-3-yl)azanium;[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]cyanamide;2-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-1-pyridin-3-ylguanidine?
The InChIKey is UPUOVMMBFMSBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N8O.C17H16N6O.C6H5N2.CH4/c23-22(26-18-3-1-9-24-15-18)25-17-7-5-16(6-8-17)20-27-21(29-11-13-31-14-12-29)19-4-2-10-30(19)28-20;18-12-19-14-5-3-13(4-6-14)16-20-17(22-8-10-24-11-9-22)15-2-1-7-23(15)21-16;1-7-6-3-2-4-8-5-6;/h1-10,15H,11-14H2,(H3,23,25,26);1-7,19H,8-11H2;1-5H;1H4/q;;+1;.
What are the key properties of methane;methylidyne(pyridin-3-yl)azanium;[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]cyanamide;2-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-1-pyridin-3-ylguanidine?
methane;methylidyne(pyridin-3-yl)azanium;[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]cyanamide;2-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-1-pyridin-3-ylguanidine has a molecular weight of 855.99 g/mol, XLogP of 7.12, 7 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methylidyne(pyridin-3-yl)azanium;[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]cyanamide;2-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-1-pyridin-3-ylguanidine is sourced from PubChem (CID 157348362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).