2-[[[2-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]amino]benzonitrile

C20H21N7O — CID 134277938

IUPAC2-[[[2-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]amino]benzonitrile
SMILESN#Cc1ccccc1NC(O)c1ccc2cnc(N3C[C@@H]4CC[C@H]3CN4)nn12
InChIInChI=1S/C20H21N7O/c21-9-13-3-1-2-4-17(13)24-19(28)18-8-7-16-11-23-20(25-27(16)18)26-12-14-5-6-15(26)10-22-14/h1-4,7-8,11,14-15,19,22,24,28H,5-6,10,12H2/t14-,15-,19?/m0/s1
InChIKeyGRKAGMUCRLGUPJ-YIYRCGFGSA-N
MW375.44 g/mol
LogP1.64
Rot. Bonds4

About 2-[[[2-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]amino]benzonitrile

2-[[[2-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]amino]benzonitrile (PubChem CID 134277938) has the molecular formula C20H21N7O and a molecular weight of 375.44 g/mol. Its IUPAC name is 2-[[[2-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[[2-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]amino]benzonitrile
PubChem CID134277938
Molecular FormulaC20H21N7O
Molecular Weight375.44 g/mol
Exact Mass375.18
IUPAC Name2-[[[2-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]amino]benzonitrile
SMILESN#Cc1ccccc1NC(O)c1ccc2cnc(N3C[C@@H]4CC[C@H]3CN4)nn12
InChIInChI=1S/C20H21N7O/c21-9-13-3-1-2-4-17(13)24-19(28)18-8-7-16-11-23-20(25-27(16)18)26-12-14-5-6-15(26)10-22-14/h1-4,7-8,11,14-15,19,22,24,28H,5-6,10,12H2/t14-,15-,19?/m0/s1
InChIKeyGRKAGMUCRLGUPJ-YIYRCGFGSA-N
XLogP1.64
TPSA101.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[[[2-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]amino]benzonitrile with MolForge

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Related Compounds

N-(3-bromo-1-methylpyrazol-4-yl)-2-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
CID 122541820
6-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyridine-3-carbonitrile;ethane;propane
CID 156724041
(1S,4S)-2-(6-fluoro-3-pyridinyl)-2,5-diazabicyclo[2.2.2]octane
CID 10352979
N-[3-cyano-2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]formamide
CID 139445996
N-(2-cyanophenyl)-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134263672
N-(2-cyanophenyl)-2-(5,8-diazaspiro[2.6]nonan-8-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134263612
N-(4-cyanothiophen-3-yl)-5-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 134263144
N-(3-cyano-1-methylpyrazol-4-yl)-2-(3,6-diazabicyclo[3.2.1]octan-3-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134263665
N-(2-cyanophenyl)-2-(1-cyclopropyltetrazol-5-yl)sulfanylpropanamide
CID 46642061
2-(cyclopentylamino)benzonitrile
CID 10535560
N-(3-cyano-1-methylpyrazol-4-yl)-2-(3,8-diazabicyclo[3.2.1]octan-8-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134263714
2-[1-(1-methylpiperidin-3-yl)ethylamino]benzonitrile
CID 43307860

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]amino]benzonitrile?
The IUPAC name of 2-[[[2-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]amino]benzonitrile (CID 134277938) is 2-[[[2-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]amino]benzonitrile.
What is the SMILES notation for 2-[[[2-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]amino]benzonitrile?
The canonical SMILES for 2-[[[2-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]amino]benzonitrile is N#Cc1ccccc1NC(O)c1ccc2cnc(N3C[C@@H]4CC[C@H]3CN4)nn12.
What is the InChIKey of 2-[[[2-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]amino]benzonitrile?
The InChIKey is GRKAGMUCRLGUPJ-YIYRCGFGSA-N. The full InChI is InChI=1S/C20H21N7O/c21-9-13-3-1-2-4-17(13)24-19(28)18-8-7-16-11-23-20(25-27(16)18)26-12-14-5-6-15(26)10-22-14/h1-4,7-8,11,14-15,19,22,24,28H,5-6,10,12H2/t14-,15-,19?/m0/s1.
What are the key properties of 2-[[[2-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]amino]benzonitrile?
2-[[[2-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]amino]benzonitrile has a molecular weight of 375.44 g/mol, XLogP of 1.64, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]amino]benzonitrile is sourced from PubChem (CID 134277938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).