N-[3-[6-[[(1S)-1-phenylethyl]amino]pyrazin-2-yl]benzimidazol-5-yl]benzamide

C26H22N6O — CID 10433058

IUPACN-[3-[6-[[(1S)-1-phenylethyl]amino]pyrazin-2-yl]benzimidazol-5-yl]benzamide
SMILESC[C@H](Nc1cncc(-n2cnc3ccc(NC(=O)c4ccccc4)cc32)n1)c1ccccc1
InChIInChI=1S/C26H22N6O/c1-18(19-8-4-2-5-9-19)29-24-15-27-16-25(31-24)32-17-28-22-13-12-21(14-23(22)32)30-26(33)20-10-6-3-7-11-20/h2-18H,1H3,(H,29,31)(H,30,33)/t18-/m0/s1
InChIKeyBMQMERQEAYPENO-SFHVURJKSA-N
MW434.50 g/mol
LogP5.24
Rot. Bonds6

About N-[3-[6-[[(1S)-1-phenylethyl]amino]pyrazin-2-yl]benzimidazol-5-yl]benzamide

N-[3-[6-[[(1S)-1-phenylethyl]amino]pyrazin-2-yl]benzimidazol-5-yl]benzamide (PubChem CID 10433058) has the molecular formula C26H22N6O and a molecular weight of 434.50 g/mol. Its IUPAC name is N-[3-[6-[[(1S)-1-phenylethyl]amino]pyrazin-2-yl]benzimidazol-5-yl]benzamide.

Molecular Properties

Compound NameN-[3-[6-[[(1S)-1-phenylethyl]amino]pyrazin-2-yl]benzimidazol-5-yl]benzamide
PubChem CID10433058
Molecular FormulaC26H22N6O
Molecular Weight434.50 g/mol
Exact Mass434.19
IUPAC NameN-[3-[6-[[(1S)-1-phenylethyl]amino]pyrazin-2-yl]benzimidazol-5-yl]benzamide
SMILESC[C@H](Nc1cncc(-n2cnc3ccc(NC(=O)c4ccccc4)cc32)n1)c1ccccc1
InChIInChI=1S/C26H22N6O/c1-18(19-8-4-2-5-9-19)29-24-15-27-16-25(31-24)32-17-28-22-13-12-21(14-23(22)32)30-26(33)20-10-6-3-7-11-20/h2-18H,1H3,(H,29,31)(H,30,33)/t18-/m0/s1
InChIKeyBMQMERQEAYPENO-SFHVURJKSA-N
XLogP5.24
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.50
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-[[(1S)-1-phenylethyl]amino]pyrazin-2-yl]benzimidazol-5-yl]benzamide?
The IUPAC name of N-[3-[6-[[(1S)-1-phenylethyl]amino]pyrazin-2-yl]benzimidazol-5-yl]benzamide (CID 10433058) is N-[3-[6-[[(1S)-1-phenylethyl]amino]pyrazin-2-yl]benzimidazol-5-yl]benzamide.
What is the SMILES notation for N-[3-[6-[[(1S)-1-phenylethyl]amino]pyrazin-2-yl]benzimidazol-5-yl]benzamide?
The canonical SMILES for N-[3-[6-[[(1S)-1-phenylethyl]amino]pyrazin-2-yl]benzimidazol-5-yl]benzamide is C[C@H](Nc1cncc(-n2cnc3ccc(NC(=O)c4ccccc4)cc32)n1)c1ccccc1.
What is the InChIKey of N-[3-[6-[[(1S)-1-phenylethyl]amino]pyrazin-2-yl]benzimidazol-5-yl]benzamide?
The InChIKey is BMQMERQEAYPENO-SFHVURJKSA-N. The full InChI is InChI=1S/C26H22N6O/c1-18(19-8-4-2-5-9-19)29-24-15-27-16-25(31-24)32-17-28-22-13-12-21(14-23(22)32)30-26(33)20-10-6-3-7-11-20/h2-18H,1H3,(H,29,31)(H,30,33)/t18-/m0/s1.
What are the key properties of N-[3-[6-[[(1S)-1-phenylethyl]amino]pyrazin-2-yl]benzimidazol-5-yl]benzamide?
N-[3-[6-[[(1S)-1-phenylethyl]amino]pyrazin-2-yl]benzimidazol-5-yl]benzamide has a molecular weight of 434.50 g/mol, XLogP of 5.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-[[(1S)-1-phenylethyl]amino]pyrazin-2-yl]benzimidazol-5-yl]benzamide is sourced from PubChem (CID 10433058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).