N-(1H-imidazol-2-yl)-2-[[6-[2-[4-(methylamino)phenyl]ethynyl]pyridine-2-carbonyl]amino]-1H-benzimidazole-4-carboxamide

C26H20N8O2 — CID 143293986

IUPACN-(1H-imidazol-2-yl)-2-[[6-[2-[4-(methylamino)phenyl]ethynyl]pyridine-2-carbonyl]amino]-1H-benzimidazole-4-carboxamide
SMILESCNc1ccc(C#Cc2cccc(C(=O)Nc3nc4c(C(=O)Nc5ncc[nH]5)cccc4[nH]3)n2)cc1
InChIInChI=1S/C26H20N8O2/c1-27-17-11-8-16(9-12-17)10-13-18-4-2-7-21(30-18)24(36)34-26-31-20-6-3-5-19(22(20)32-26)23(35)33-25-28-14-15-29-25/h2-9,11-12,14-15,27H,1H3,(H2,28,29,33,35)(H2,31,32,34,36)
InChIKeyLYCSRUJNXKBULR-UHFFFAOYSA-N
MW476.50 g/mol
LogP3.63
Rot. Bonds5

About N-(1H-imidazol-2-yl)-2-[[6-[2-[4-(methylamino)phenyl]ethynyl]pyridine-2-carbonyl]amino]-1H-benzimidazole-4-carboxamide

N-(1H-imidazol-2-yl)-2-[[6-[2-[4-(methylamino)phenyl]ethynyl]pyridine-2-carbonyl]amino]-1H-benzimidazole-4-carboxamide (PubChem CID 143293986) has the molecular formula C26H20N8O2 and a molecular weight of 476.50 g/mol. Its IUPAC name is N-(1H-imidazol-2-yl)-2-[[6-[2-[4-(methylamino)phenyl]ethynyl]pyridine-2-carbonyl]amino]-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound NameN-(1H-imidazol-2-yl)-2-[[6-[2-[4-(methylamino)phenyl]ethynyl]pyridine-2-carbonyl]amino]-1H-benzimidazole-4-carboxamide
PubChem CID143293986
Molecular FormulaC26H20N8O2
Molecular Weight476.50 g/mol
Exact Mass476.17
IUPAC NameN-(1H-imidazol-2-yl)-2-[[6-[2-[4-(methylamino)phenyl]ethynyl]pyridine-2-carbonyl]amino]-1H-benzimidazole-4-carboxamide
SMILESCNc1ccc(C#Cc2cccc(C(=O)Nc3nc4c(C(=O)Nc5ncc[nH]5)cccc4[nH]3)n2)cc1
InChIInChI=1S/C26H20N8O2/c1-27-17-11-8-16(9-12-17)10-13-18-4-2-7-21(30-18)24(36)34-26-31-20-6-3-5-19(22(20)32-26)23(35)33-25-28-14-15-29-25/h2-9,11-12,14-15,27H,1H3,(H2,28,29,33,35)(H2,31,32,34,36)
InChIKeyLYCSRUJNXKBULR-UHFFFAOYSA-N
XLogP3.63
TPSA140.48 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.50
LogP ≤ 53.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1H-imidazol-2-yl)-2-[[6-[2-[4-(methylamino)phenyl]ethynyl]pyridine-2-carbonyl]amino]-1H-benzimidazole-4-carboxamide?
The IUPAC name of N-(1H-imidazol-2-yl)-2-[[6-[2-[4-(methylamino)phenyl]ethynyl]pyridine-2-carbonyl]amino]-1H-benzimidazole-4-carboxamide (CID 143293986) is N-(1H-imidazol-2-yl)-2-[[6-[2-[4-(methylamino)phenyl]ethynyl]pyridine-2-carbonyl]amino]-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for N-(1H-imidazol-2-yl)-2-[[6-[2-[4-(methylamino)phenyl]ethynyl]pyridine-2-carbonyl]amino]-1H-benzimidazole-4-carboxamide?
The canonical SMILES for N-(1H-imidazol-2-yl)-2-[[6-[2-[4-(methylamino)phenyl]ethynyl]pyridine-2-carbonyl]amino]-1H-benzimidazole-4-carboxamide is CNc1ccc(C#Cc2cccc(C(=O)Nc3nc4c(C(=O)Nc5ncc[nH]5)cccc4[nH]3)n2)cc1.
What is the InChIKey of N-(1H-imidazol-2-yl)-2-[[6-[2-[4-(methylamino)phenyl]ethynyl]pyridine-2-carbonyl]amino]-1H-benzimidazole-4-carboxamide?
The InChIKey is LYCSRUJNXKBULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N8O2/c1-27-17-11-8-16(9-12-17)10-13-18-4-2-7-21(30-18)24(36)34-26-31-20-6-3-5-19(22(20)32-26)23(35)33-25-28-14-15-29-25/h2-9,11-12,14-15,27H,1H3,(H2,28,29,33,35)(H2,31,32,34,36).
What are the key properties of N-(1H-imidazol-2-yl)-2-[[6-[2-[4-(methylamino)phenyl]ethynyl]pyridine-2-carbonyl]amino]-1H-benzimidazole-4-carboxamide?
N-(1H-imidazol-2-yl)-2-[[6-[2-[4-(methylamino)phenyl]ethynyl]pyridine-2-carbonyl]amino]-1H-benzimidazole-4-carboxamide has a molecular weight of 476.50 g/mol, XLogP of 3.63, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-imidazol-2-yl)-2-[[6-[2-[4-(methylamino)phenyl]ethynyl]pyridine-2-carbonyl]amino]-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 143293986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).