(2E)-N-[(4,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-3-yl)amino]-1H-benzimidazole-2-carboximidoyl cyanide

C17H14N8 — CID 139226688

IUPAC(2E)-N-[(4,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-3-yl)amino]-1H-benzimidazole-2-carboximidoyl cyanide
SMILESCc1cc(C)c2c(N/N=C(\C#N)c3nc4ccccc4[nH]3)[nH]nc2n1
InChIInChI=1S/C17H14N8/c1-9-7-10(2)19-16-14(9)17(25-23-16)24-22-13(8-18)15-20-11-5-3-4-6-12(11)21-15/h3-7H,1-2H3,(H,20,21)(H2,19,23,24,25)/b22-13+
InChIKeySHVYWDMCNLOVIJ-LPYMAVHISA-N
MW330.36 g/mol
LogP2.79
Rot. Bonds3

About (2E)-N-[(4,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-3-yl)amino]-1H-benzimidazole-2-carboximidoyl cyanide

(2E)-N-[(4,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-3-yl)amino]-1H-benzimidazole-2-carboximidoyl cyanide (PubChem CID 139226688) has the molecular formula C17H14N8 and a molecular weight of 330.36 g/mol. Its IUPAC name is (2E)-N-[(4,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-3-yl)amino]-1H-benzimidazole-2-carboximidoyl cyanide.

Molecular Properties

Compound Name(2E)-N-[(4,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-3-yl)amino]-1H-benzimidazole-2-carboximidoyl cyanide
PubChem CID139226688
Molecular FormulaC17H14N8
Molecular Weight330.36 g/mol
Exact Mass330.13
IUPAC Name(2E)-N-[(4,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-3-yl)amino]-1H-benzimidazole-2-carboximidoyl cyanide
SMILESCc1cc(C)c2c(N/N=C(\C#N)c3nc4ccccc4[nH]3)[nH]nc2n1
InChIInChI=1S/C17H14N8/c1-9-7-10(2)19-16-14(9)17(25-23-16)24-22-13(8-18)15-20-11-5-3-4-6-12(11)21-15/h3-7H,1-2H3,(H,20,21)(H2,19,23,24,25)/b22-13+
InChIKeySHVYWDMCNLOVIJ-LPYMAVHISA-N
XLogP2.79
TPSA118.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2Z)-N-(4-hydroxyanilino)-1H-benzimidazole-2-carboximidoyl cyanide
CID 136822653
N-(2-chloroanilino)-1H-benzimidazole-2-carboximidoyl cyanide
CID 3576719
(2E)-N-(2-fluoroanilino)-1H-benzimidazole-2-carboximidoyl cyanide
CID 135851014
(2E)-N-(2-methoxyanilino)-1H-benzimidazole-2-carboximidoyl cyanide
CID 135548549
(2E)-N-(3-fluoroanilino)-1H-benzimidazole-2-carboximidoyl cyanide
CID 135576853
4-[2-[1H-benzimidazol-2-yl(cyano)methylidene]hydrazinyl]benzoic acid
CID 4094799
ethyl 4-[(2Z)-2-[1H-benzimidazol-2-yl(cyano)methylidene]hydrazinyl]benzoate
CID 135555016
(Z)-2-(1H-benzimidazol-2-yl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile
CID 135482391
2-(1H-benzimidazol-2-yl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-hydroxybut-2-enenitrile
CID 3511394
N-[1-(1H-benzimidazol-2-yl)ethylideneamino]-2-cyanoacetamide
CID 137304921
2-(1H-benzimidazol-2-yl)-3-hydroxyprop-2-enenitrile
CID 903305
2-(1H-benzimidazol-2-yl)-3-(3-chloro-4-methylanilino)prop-2-enenitrile
CID 5224748

Frequently Asked Questions

What is the IUPAC name of (2E)-N-[(4,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-3-yl)amino]-1H-benzimidazole-2-carboximidoyl cyanide?
The IUPAC name of (2E)-N-[(4,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-3-yl)amino]-1H-benzimidazole-2-carboximidoyl cyanide (CID 139226688) is (2E)-N-[(4,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-3-yl)amino]-1H-benzimidazole-2-carboximidoyl cyanide.
What is the SMILES notation for (2E)-N-[(4,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-3-yl)amino]-1H-benzimidazole-2-carboximidoyl cyanide?
The canonical SMILES for (2E)-N-[(4,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-3-yl)amino]-1H-benzimidazole-2-carboximidoyl cyanide is Cc1cc(C)c2c(N/N=C(\C#N)c3nc4ccccc4[nH]3)[nH]nc2n1.
What is the InChIKey of (2E)-N-[(4,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-3-yl)amino]-1H-benzimidazole-2-carboximidoyl cyanide?
The InChIKey is SHVYWDMCNLOVIJ-LPYMAVHISA-N. The full InChI is InChI=1S/C17H14N8/c1-9-7-10(2)19-16-14(9)17(25-23-16)24-22-13(8-18)15-20-11-5-3-4-6-12(11)21-15/h3-7H,1-2H3,(H,20,21)(H2,19,23,24,25)/b22-13+.
What are the key properties of (2E)-N-[(4,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-3-yl)amino]-1H-benzimidazole-2-carboximidoyl cyanide?
(2E)-N-[(4,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-3-yl)amino]-1H-benzimidazole-2-carboximidoyl cyanide has a molecular weight of 330.36 g/mol, XLogP of 2.79, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-[(4,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-3-yl)amino]-1H-benzimidazole-2-carboximidoyl cyanide is sourced from PubChem (CID 139226688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).