N'-amino-3-[[5-[(3-cyanoazetidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-propan-2-yliminobenzenecarboximidamide

C21H24N10 — CID 144828677

IUPACN'-amino-3-[[5-[(3-cyanoazetidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-propan-2-yliminobenzenecarboximidamide
SMILESCC(C)/N=N/C(=NN)c1cccc(Nc2ncnn3ccc(CN4CC(C#N)C4)c23)c1
InChIInChI=1S/C21H24N10/c1-14(2)28-29-20(27-23)16-4-3-5-18(8-16)26-21-19-17(6-7-31(19)25-13-24-21)12-30-10-15(9-22)11-30/h3-8,13-15H,10-12,23H2,1-2H3,(H,24,25,26)/b27-20?,29-28+
InChIKeyBTFKHNIMXUDREO-CJCSUBFASA-N
MW416.49 g/mol
LogP2.91
Rot. Bonds6

About N'-amino-3-[[5-[(3-cyanoazetidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-propan-2-yliminobenzenecarboximidamide

N'-amino-3-[[5-[(3-cyanoazetidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-propan-2-yliminobenzenecarboximidamide (PubChem CID 144828677) has the molecular formula C21H24N10 and a molecular weight of 416.49 g/mol. Its IUPAC name is N'-amino-3-[[5-[(3-cyanoazetidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-propan-2-yliminobenzenecarboximidamide.

Molecular Properties

Compound NameN'-amino-3-[[5-[(3-cyanoazetidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-propan-2-yliminobenzenecarboximidamide
PubChem CID144828677
Molecular FormulaC21H24N10
Molecular Weight416.49 g/mol
Exact Mass416.22
IUPAC NameN'-amino-3-[[5-[(3-cyanoazetidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-propan-2-yliminobenzenecarboximidamide
SMILESCC(C)/N=N/C(=NN)c1cccc(Nc2ncnn3ccc(CN4CC(C#N)C4)c23)c1
InChIInChI=1S/C21H24N10/c1-14(2)28-29-20(27-23)16-4-3-5-18(8-16)26-21-19-17(6-7-31(19)25-13-24-21)12-30-10-15(9-22)11-30/h3-8,13-15H,10-12,23H2,1-2H3,(H,24,25,26)/b27-20?,29-28+
InChIKeyBTFKHNIMXUDREO-CJCSUBFASA-N
XLogP2.91
TPSA132.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N'-amino-3-[[5-[(3-cyanoazetidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-propan-2-yliminobenzenecarboximidamide with MolForge

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Related Compounds

3-[[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-(2-methylpropyl)benzamide
CID 118018764
(3S,5R)-4-amino-1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidine-3,5-diol
CID 11292048
ethanimidoyl 3-[[5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzenecarboximidothioate
CID 123988052
(3R,4S)-4-amino-1-[[4-(3-methylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol
CID 66953057
(3R,4R)-4-amino-1-[[4-(3-fluoroanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol
CID 66952815
1-[(3S,4R)-4-amino-1-[[4-(3-ethynylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-yl]ethanone
CID 58147868
5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-N-[3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 118009485
cyclopropanecarboximidoyl 3-[[5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzenecarboximidothioate
CID 123681239
5-[[3-(aminomethyl)piperidin-1-yl]methyl]-N-[3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 118008820
5-(piperazin-1-ylmethyl)-N-[3-(1-propan-2-yltriazol-4-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 118018772
(3R,4S)-4-amino-1-[[4-[3-(difluoromethoxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol
CID 66952654
(3S,4R)-4-amino-1-[[4-[3-(difluoromethoxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol
CID 68688095

Frequently Asked Questions

What is the IUPAC name of N'-amino-3-[[5-[(3-cyanoazetidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-propan-2-yliminobenzenecarboximidamide?
The IUPAC name of N'-amino-3-[[5-[(3-cyanoazetidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-propan-2-yliminobenzenecarboximidamide (CID 144828677) is N'-amino-3-[[5-[(3-cyanoazetidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-propan-2-yliminobenzenecarboximidamide.
What is the SMILES notation for N'-amino-3-[[5-[(3-cyanoazetidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-propan-2-yliminobenzenecarboximidamide?
The canonical SMILES for N'-amino-3-[[5-[(3-cyanoazetidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-propan-2-yliminobenzenecarboximidamide is CC(C)/N=N/C(=NN)c1cccc(Nc2ncnn3ccc(CN4CC(C#N)C4)c23)c1.
What is the InChIKey of N'-amino-3-[[5-[(3-cyanoazetidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-propan-2-yliminobenzenecarboximidamide?
The InChIKey is BTFKHNIMXUDREO-CJCSUBFASA-N. The full InChI is InChI=1S/C21H24N10/c1-14(2)28-29-20(27-23)16-4-3-5-18(8-16)26-21-19-17(6-7-31(19)25-13-24-21)12-30-10-15(9-22)11-30/h3-8,13-15H,10-12,23H2,1-2H3,(H,24,25,26)/b27-20?,29-28+.
What are the key properties of N'-amino-3-[[5-[(3-cyanoazetidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-propan-2-yliminobenzenecarboximidamide?
N'-amino-3-[[5-[(3-cyanoazetidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-propan-2-yliminobenzenecarboximidamide has a molecular weight of 416.49 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-amino-3-[[5-[(3-cyanoazetidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-propan-2-yliminobenzenecarboximidamide is sourced from PubChem (CID 144828677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).