N-(2-hydroxyethyl)-3-[6-[[(1S)-1-phenylethyl]amino]pyrazin-2-yl]benzimidazole-5-carboxamide;N-[(1R)-1-phenylethyl]-6-(4-phenylimidazol-1-yl)pyrazin-2-amine

C43H41N11O2 — CID 68526408

IUPACN-(2-hydroxyethyl)-3-[6-[[(1S)-1-phenylethyl]amino]pyrazin-2-yl]benzimidazole-5-carboxamide;N-[(1R)-1-phenylethyl]-6-(4-phenylimidazol-1-yl)pyrazin-2-amine
SMILESC[C@@H](Nc1cncc(-n2cnc(-c3ccccc3)c2)n1)c1ccccc1.C[C@H](Nc1cncc(-n2cnc3ccc(C(=O)NCCO)cc32)n1)c1ccccc1
InChIInChI=1S/C22H22N6O2.C21H19N5/c1-15(16-5-3-2-4-6-16)26-20-12-23-13-21(27-20)28-14-25-18-8-7-17(11-19(18)28)22(30)24-9-10-29;1-16(17-8-4-2-5-9-17)24-20-12-22-13-21(25-20)26-14-19(23-15-26)18-10-6-3-7-11-18/h2-8,11-15,29H,9-10H2,1H3,(H,24,30)(H,26,27);2-16H,1H3,(H,24,25)/t15-;16-/m01/s1
InChIKeySZKRWAXYYVLNAT-ULEGOHDRSA-N
MW743.88 g/mol
LogP7.21
Rot. Bonds12

About N-(2-hydroxyethyl)-3-[6-[[(1S)-1-phenylethyl]amino]pyrazin-2-yl]benzimidazole-5-carboxamide;N-[(1R)-1-phenylethyl]-6-(4-phenylimidazol-1-yl)pyrazin-2-amine

N-(2-hydroxyethyl)-3-[6-[[(1S)-1-phenylethyl]amino]pyrazin-2-yl]benzimidazole-5-carboxamide;N-[(1R)-1-phenylethyl]-6-(4-phenylimidazol-1-yl)pyrazin-2-amine (PubChem CID 68526408) has the molecular formula C43H41N11O2 and a molecular weight of 743.88 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-3-[6-[[(1S)-1-phenylethyl]amino]pyrazin-2-yl]benzimidazole-5-carboxamide;N-[(1R)-1-phenylethyl]-6-(4-phenylimidazol-1-yl)pyrazin-2-amine.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-3-[6-[[(1S)-1-phenylethyl]amino]pyrazin-2-yl]benzimidazole-5-carboxamide;N-[(1R)-1-phenylethyl]-6-(4-phenylimidazol-1-yl)pyrazin-2-amine
PubChem CID68526408
Molecular FormulaC43H41N11O2
Molecular Weight743.88 g/mol
Exact Mass743.34
IUPAC NameN-(2-hydroxyethyl)-3-[6-[[(1S)-1-phenylethyl]amino]pyrazin-2-yl]benzimidazole-5-carboxamide;N-[(1R)-1-phenylethyl]-6-(4-phenylimidazol-1-yl)pyrazin-2-amine
SMILESC[C@@H](Nc1cncc(-n2cnc(-c3ccccc3)c2)n1)c1ccccc1.C[C@H](Nc1cncc(-n2cnc3ccc(C(=O)NCCO)cc32)n1)c1ccccc1
InChIInChI=1S/C22H22N6O2.C21H19N5/c1-15(16-5-3-2-4-6-16)26-20-12-23-13-21(27-20)28-14-25-18-8-7-17(11-19(18)28)22(30)24-9-10-29;1-16(17-8-4-2-5-9-17)24-20-12-22-13-21(25-20)26-14-19(23-15-26)18-10-6-3-7-11-18/h2-8,11-15,29H,9-10H2,1H3,(H,24,30)(H,26,27);2-16H,1H3,(H,24,25)/t15-;16-/m01/s1
InChIKeySZKRWAXYYVLNAT-ULEGOHDRSA-N
XLogP7.21
TPSA160.59 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500743.88
LogP ≤ 57.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-3-[6-[[(1S)-1-phenylethyl]amino]pyrazin-2-yl]benzimidazole-5-carboxamide;N-[(1R)-1-phenylethyl]-6-(4-phenylimidazol-1-yl)pyrazin-2-amine?
The IUPAC name of N-(2-hydroxyethyl)-3-[6-[[(1S)-1-phenylethyl]amino]pyrazin-2-yl]benzimidazole-5-carboxamide;N-[(1R)-1-phenylethyl]-6-(4-phenylimidazol-1-yl)pyrazin-2-amine (CID 68526408) is N-(2-hydroxyethyl)-3-[6-[[(1S)-1-phenylethyl]amino]pyrazin-2-yl]benzimidazole-5-carboxamide;N-[(1R)-1-phenylethyl]-6-(4-phenylimidazol-1-yl)pyrazin-2-amine.
What is the SMILES notation for N-(2-hydroxyethyl)-3-[6-[[(1S)-1-phenylethyl]amino]pyrazin-2-yl]benzimidazole-5-carboxamide;N-[(1R)-1-phenylethyl]-6-(4-phenylimidazol-1-yl)pyrazin-2-amine?
The canonical SMILES for N-(2-hydroxyethyl)-3-[6-[[(1S)-1-phenylethyl]amino]pyrazin-2-yl]benzimidazole-5-carboxamide;N-[(1R)-1-phenylethyl]-6-(4-phenylimidazol-1-yl)pyrazin-2-amine is C[C@@H](Nc1cncc(-n2cnc(-c3ccccc3)c2)n1)c1ccccc1.C[C@H](Nc1cncc(-n2cnc3ccc(C(=O)NCCO)cc32)n1)c1ccccc1.
What is the InChIKey of N-(2-hydroxyethyl)-3-[6-[[(1S)-1-phenylethyl]amino]pyrazin-2-yl]benzimidazole-5-carboxamide;N-[(1R)-1-phenylethyl]-6-(4-phenylimidazol-1-yl)pyrazin-2-amine?
The InChIKey is SZKRWAXYYVLNAT-ULEGOHDRSA-N. The full InChI is InChI=1S/C22H22N6O2.C21H19N5/c1-15(16-5-3-2-4-6-16)26-20-12-23-13-21(27-20)28-14-25-18-8-7-17(11-19(18)28)22(30)24-9-10-29;1-16(17-8-4-2-5-9-17)24-20-12-22-13-21(25-20)26-14-19(23-15-26)18-10-6-3-7-11-18/h2-8,11-15,29H,9-10H2,1H3,(H,24,30)(H,26,27);2-16H,1H3,(H,24,25)/t15-;16-/m01/s1.
What are the key properties of N-(2-hydroxyethyl)-3-[6-[[(1S)-1-phenylethyl]amino]pyrazin-2-yl]benzimidazole-5-carboxamide;N-[(1R)-1-phenylethyl]-6-(4-phenylimidazol-1-yl)pyrazin-2-amine?
N-(2-hydroxyethyl)-3-[6-[[(1S)-1-phenylethyl]amino]pyrazin-2-yl]benzimidazole-5-carboxamide;N-[(1R)-1-phenylethyl]-6-(4-phenylimidazol-1-yl)pyrazin-2-amine has a molecular weight of 743.88 g/mol, XLogP of 7.21, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-3-[6-[[(1S)-1-phenylethyl]amino]pyrazin-2-yl]benzimidazole-5-carboxamide;N-[(1R)-1-phenylethyl]-6-(4-phenylimidazol-1-yl)pyrazin-2-amine is sourced from PubChem (CID 68526408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).