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

C24H28N8S — CID 123681239

IUPACcyclopropanecarboximidoyl 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
SMILES[H]/N=C(\S/C(=N/[H])C1CC1)c1cccc(Nc2ncnn3ccc(CN4CC5CNCC5C4)c23)c1
InChIInChI=1S/C24H28N8S/c25-22(15-4-5-15)33-23(26)16-2-1-3-20(8-16)30-24-21-17(6-7-32(21)29-14-28-24)11-31-12-18-9-27-10-19(18)13-31/h1-3,6-8,14-15,18-19,25-27H,4-5,9-13H2,(H,28,29,30)/b25-22+,26-23-
InChIKeyXHDXNWNPTGKDKA-TWAHKZCISA-N
MW460.61 g/mol
LogP3.57
Rot. Bonds6

About 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

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 (PubChem CID 123681239) has the molecular formula C24H28N8S and a molecular weight of 460.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecyclopropanecarboximidoyl 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
PubChem CID123681239
Molecular FormulaC24H28N8S
Molecular Weight460.61 g/mol
Exact Mass460.22
IUPAC Namecyclopropanecarboximidoyl 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
SMILES[H]/N=C(\S/C(=N/[H])C1CC1)c1cccc(Nc2ncnn3ccc(CN4CC5CNCC5C4)c23)c1
InChIInChI=1S/C24H28N8S/c25-22(15-4-5-15)33-23(26)16-2-1-3-20(8-16)30-24-21-17(6-7-32(21)29-14-28-24)11-31-12-18-9-27-10-19(18)13-31/h1-3,6-8,14-15,18-19,25-27H,4-5,9-13H2,(H,28,29,30)/b25-22+,26-23-
InChIKeyXHDXNWNPTGKDKA-TWAHKZCISA-N
XLogP3.57
TPSA105.19 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.61
LogP ≤ 53.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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
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
(3R,4R)-4-amino-1-[[4-(3-fluoroanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol
CID 66952815
(3R,4S)-4-amino-1-[[4-(3-methylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol
CID 66953057
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
(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
1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-N-methylpiperidine-3-carboxamide
CID 71016631
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-[(4-aminopiperidin-1-yl)methyl]-N-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 118008677

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C(\S/C(=N/[H])C1CC1)c1cccc(Nc2ncnn3ccc(CN4CC5CNCC5C4)c23)c1.
What is the InChIKey of 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?
The InChIKey is XHDXNWNPTGKDKA-TWAHKZCISA-N. The full InChI is InChI=1S/C24H28N8S/c25-22(15-4-5-15)33-23(26)16-2-1-3-20(8-16)30-24-21-17(6-7-32(21)29-14-28-24)11-31-12-18-9-27-10-19(18)13-31/h1-3,6-8,14-15,18-19,25-27H,4-5,9-13H2,(H,28,29,30)/b25-22+,26-23-.
What are the key properties of 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?
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 has a molecular weight of 460.61 g/mol, XLogP of 3.57, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123681239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).