N-(3-imidazol-1-ylpropyl)-3-[6-[[(1S)-1-phenylethyl]amino]pyrazin-2-yl]benzimidazole-5-carboxamide

C26H26N8O — CID 10479664

IUPACN-(3-imidazol-1-ylpropyl)-3-[6-[[(1S)-1-phenylethyl]amino]pyrazin-2-yl]benzimidazole-5-carboxamide
SMILESC[C@H](Nc1cncc(-n2cnc3ccc(C(=O)NCCCn4ccnc4)cc32)n1)c1ccccc1
InChIInChI=1S/C26H26N8O/c1-19(20-6-3-2-4-7-20)31-24-15-28-16-25(32-24)34-18-30-22-9-8-21(14-23(22)34)26(35)29-10-5-12-33-13-11-27-17-33/h2-4,6-9,11,13-19H,5,10,12H2,1H3,(H,29,35)(H,31,32)/t19-/m0/s1
InChIKeyLXRQJCTZKHYZAC-IBGZPJMESA-N
MW466.55 g/mol
LogP4.01
Rot. Bonds9

About N-(3-imidazol-1-ylpropyl)-3-[6-[[(1S)-1-phenylethyl]amino]pyrazin-2-yl]benzimidazole-5-carboxamide

N-(3-imidazol-1-ylpropyl)-3-[6-[[(1S)-1-phenylethyl]amino]pyrazin-2-yl]benzimidazole-5-carboxamide (PubChem CID 10479664) has the molecular formula C26H26N8O and a molecular weight of 466.55 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-3-[6-[[(1S)-1-phenylethyl]amino]pyrazin-2-yl]benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-3-[6-[[(1S)-1-phenylethyl]amino]pyrazin-2-yl]benzimidazole-5-carboxamide
PubChem CID10479664
Molecular FormulaC26H26N8O
Molecular Weight466.55 g/mol
Exact Mass466.22
IUPAC NameN-(3-imidazol-1-ylpropyl)-3-[6-[[(1S)-1-phenylethyl]amino]pyrazin-2-yl]benzimidazole-5-carboxamide
SMILESC[C@H](Nc1cncc(-n2cnc3ccc(C(=O)NCCCn4ccnc4)cc32)n1)c1ccccc1
InChIInChI=1S/C26H26N8O/c1-19(20-6-3-2-4-7-20)31-24-15-28-16-25(32-24)34-18-30-22-9-8-21(14-23(22)34)26(35)29-10-5-12-33-13-11-27-17-33/h2-4,6-9,11,13-19H,5,10,12H2,1H3,(H,29,35)(H,31,32)/t19-/m0/s1
InChIKeyLXRQJCTZKHYZAC-IBGZPJMESA-N
XLogP4.01
TPSA102.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.55
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(3-morpholin-4-ylpropyl)-1-[6-[[(1S)-1-phenylethyl]amino]pyrazin-2-yl]benzimidazole-5-carboxamide
CID 10368118
N-[3-[6-[[(1S)-1-phenylethyl]amino]pyrazin-2-yl]benzimidazol-5-yl]pyrazine-2-carboxamide
CID 10026029
morpholin-4-yl-[3-[6-(1-phenylethylamino)pyrazin-2-yl]benzimidazol-5-yl]methanone
CID 85081614
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CID 10358390
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CID 10384652
N-benzyl-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazole-5-carboxamide
CID 59924918
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CID 110485164
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3-benzamido-N-(3-imidazol-1-ylpropyl)benzamide
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1-(3-imidazol-1-ylpropyl)-3-[2-methyl-2-[[(1S)-1-phenylethyl]amino]propyl]urea
CID 95294802
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Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-3-[6-[[(1S)-1-phenylethyl]amino]pyrazin-2-yl]benzimidazole-5-carboxamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-3-[6-[[(1S)-1-phenylethyl]amino]pyrazin-2-yl]benzimidazole-5-carboxamide (CID 10479664) is N-(3-imidazol-1-ylpropyl)-3-[6-[[(1S)-1-phenylethyl]amino]pyrazin-2-yl]benzimidazole-5-carboxamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-3-[6-[[(1S)-1-phenylethyl]amino]pyrazin-2-yl]benzimidazole-5-carboxamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-3-[6-[[(1S)-1-phenylethyl]amino]pyrazin-2-yl]benzimidazole-5-carboxamide is C[C@H](Nc1cncc(-n2cnc3ccc(C(=O)NCCCn4ccnc4)cc32)n1)c1ccccc1.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-3-[6-[[(1S)-1-phenylethyl]amino]pyrazin-2-yl]benzimidazole-5-carboxamide?
The InChIKey is LXRQJCTZKHYZAC-IBGZPJMESA-N. The full InChI is InChI=1S/C26H26N8O/c1-19(20-6-3-2-4-7-20)31-24-15-28-16-25(32-24)34-18-30-22-9-8-21(14-23(22)34)26(35)29-10-5-12-33-13-11-27-17-33/h2-4,6-9,11,13-19H,5,10,12H2,1H3,(H,29,35)(H,31,32)/t19-/m0/s1.
What are the key properties of N-(3-imidazol-1-ylpropyl)-3-[6-[[(1S)-1-phenylethyl]amino]pyrazin-2-yl]benzimidazole-5-carboxamide?
N-(3-imidazol-1-ylpropyl)-3-[6-[[(1S)-1-phenylethyl]amino]pyrazin-2-yl]benzimidazole-5-carboxamide has a molecular weight of 466.55 g/mol, XLogP of 4.01, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-3-[6-[[(1S)-1-phenylethyl]amino]pyrazin-2-yl]benzimidazole-5-carboxamide is sourced from PubChem (CID 10479664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).