2-amino-5-(benzimidazol-1-yl)-2-[4-[4-(1H-imidazol-2-yl)phenyl]pyrimidin-2-yl]-N-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]pentanamide

C42H38N14O3 — CID 70002892

IUPAC2-amino-5-(benzimidazol-1-yl)-2-[4-[4-(1H-imidazol-2-yl)phenyl]pyrimidin-2-yl]-N-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]pentanamide
SMILESNC(CCCn1cnc2ccccc21)(C(=O)Nc1ccc(-c2ccnc(NCCNc3ccc([N+](=O)[O-])cn3)n2)cc1)c1nccc(-c2ccc(-c3ncc[nH]3)cc2)n1
InChIInChI=1S/C42H38N14O3/c43-42(18-3-25-55-27-51-35-4-1-2-5-36(35)55,39-47-19-16-33(53-39)28-6-8-30(9-7-28)38-45-22-23-46-38)40(57)52-31-12-10-29(11-13-31)34-17-20-48-41(54-34)49-24-21-44-37-15-14-32(26-50-37)56(58)59/h1-2,4-17,19-20,22-23,26-27H,3,18,21,24-25,43H2,(H,44,50)(H,45,46)(H,52,57)(H,48,49,54)
InChIKeyUBJMXNTUCPHLOY-UHFFFAOYSA-N
MW786.86 g/mol
LogP6.44
Rot. Bonds16

About 2-amino-5-(benzimidazol-1-yl)-2-[4-[4-(1H-imidazol-2-yl)phenyl]pyrimidin-2-yl]-N-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]pentanamide

2-amino-5-(benzimidazol-1-yl)-2-[4-[4-(1H-imidazol-2-yl)phenyl]pyrimidin-2-yl]-N-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]pentanamide (PubChem CID 70002892) has the molecular formula C42H38N14O3 and a molecular weight of 786.86 g/mol. Its IUPAC name is 2-amino-5-(benzimidazol-1-yl)-2-[4-[4-(1H-imidazol-2-yl)phenyl]pyrimidin-2-yl]-N-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]pentanamide.

Molecular Properties

Compound Name2-amino-5-(benzimidazol-1-yl)-2-[4-[4-(1H-imidazol-2-yl)phenyl]pyrimidin-2-yl]-N-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]pentanamide
PubChem CID70002892
Molecular FormulaC42H38N14O3
Molecular Weight786.86 g/mol
Exact Mass786.33
IUPAC Name2-amino-5-(benzimidazol-1-yl)-2-[4-[4-(1H-imidazol-2-yl)phenyl]pyrimidin-2-yl]-N-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]pentanamide
SMILESNC(CCCn1cnc2ccccc21)(C(=O)Nc1ccc(-c2ccnc(NCCNc3ccc([N+](=O)[O-])cn3)n2)cc1)c1nccc(-c2ccc(-c3ncc[nH]3)cc2)n1
InChIInChI=1S/C42H38N14O3/c43-42(18-3-25-55-27-51-35-4-1-2-5-36(35)55,39-47-19-16-33(53-39)28-6-8-30(9-7-28)38-45-22-23-46-38)40(57)52-31-12-10-29(11-13-31)34-17-20-48-41(54-34)49-24-21-44-37-15-14-32(26-50-37)56(58)59/h1-2,4-17,19-20,22-23,26-27H,3,18,21,24-25,43H2,(H,44,50)(H,45,46)(H,52,57)(H,48,49,54)
InChIKeyUBJMXNTUCPHLOY-UHFFFAOYSA-N
XLogP6.44
TPSA233.27 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500786.86
LogP ≤ 56.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-amino-5-(benzimidazol-1-yl)-2-[4-[4-(1H-imidazol-2-yl)phenyl]pyrimidin-2-yl]-N-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]pentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(benzimidazol-1-yl)-2-[4-[4-(1H-imidazol-2-yl)phenyl]pyrimidin-2-yl]-N-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]pentanamide?
The IUPAC name of 2-amino-5-(benzimidazol-1-yl)-2-[4-[4-(1H-imidazol-2-yl)phenyl]pyrimidin-2-yl]-N-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]pentanamide (CID 70002892) is 2-amino-5-(benzimidazol-1-yl)-2-[4-[4-(1H-imidazol-2-yl)phenyl]pyrimidin-2-yl]-N-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]pentanamide.
What is the SMILES notation for 2-amino-5-(benzimidazol-1-yl)-2-[4-[4-(1H-imidazol-2-yl)phenyl]pyrimidin-2-yl]-N-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]pentanamide?
The canonical SMILES for 2-amino-5-(benzimidazol-1-yl)-2-[4-[4-(1H-imidazol-2-yl)phenyl]pyrimidin-2-yl]-N-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]pentanamide is NC(CCCn1cnc2ccccc21)(C(=O)Nc1ccc(-c2ccnc(NCCNc3ccc([N+](=O)[O-])cn3)n2)cc1)c1nccc(-c2ccc(-c3ncc[nH]3)cc2)n1.
What is the InChIKey of 2-amino-5-(benzimidazol-1-yl)-2-[4-[4-(1H-imidazol-2-yl)phenyl]pyrimidin-2-yl]-N-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]pentanamide?
The InChIKey is UBJMXNTUCPHLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38N14O3/c43-42(18-3-25-55-27-51-35-4-1-2-5-36(35)55,39-47-19-16-33(53-39)28-6-8-30(9-7-28)38-45-22-23-46-38)40(57)52-31-12-10-29(11-13-31)34-17-20-48-41(54-34)49-24-21-44-37-15-14-32(26-50-37)56(58)59/h1-2,4-17,19-20,22-23,26-27H,3,18,21,24-25,43H2,(H,44,50)(H,45,46)(H,52,57)(H,48,49,54).
What are the key properties of 2-amino-5-(benzimidazol-1-yl)-2-[4-[4-(1H-imidazol-2-yl)phenyl]pyrimidin-2-yl]-N-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]pentanamide?
2-amino-5-(benzimidazol-1-yl)-2-[4-[4-(1H-imidazol-2-yl)phenyl]pyrimidin-2-yl]-N-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]pentanamide has a molecular weight of 786.86 g/mol, XLogP of 6.44, 16 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(benzimidazol-1-yl)-2-[4-[4-(1H-imidazol-2-yl)phenyl]pyrimidin-2-yl]-N-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]pentanamide is sourced from PubChem (CID 70002892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).