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

C22H20N6O — CID 59783930

IUPACN-[3-[6-[[(1S)-1-phenylethyl]amino]pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2ncn(-c3cncc(N[C@@H](C)c4ccccc4)n3)c2c1
InChIInChI=1S/C22H20N6O/c1-3-22(29)26-17-9-10-18-19(11-17)28(14-24-18)21-13-23-12-20(27-21)25-15(2)16-7-5-4-6-8-16/h3-15H,1H2,2H3,(H,25,27)(H,26,29)/t15-/m0/s1
InChIKeyUKMUAVWXFSXLFW-HNNXBMFYSA-N
MW384.44 g/mol
LogP4.11
Rot. Bonds6

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

N-[3-[6-[[(1S)-1-phenylethyl]amino]pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide (PubChem CID 59783930) has the molecular formula C22H20N6O and a molecular weight of 384.44 g/mol. Its IUPAC name is N-[3-[6-[[(1S)-1-phenylethyl]amino]pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[6-[[(1S)-1-phenylethyl]amino]pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide
PubChem CID59783930
Molecular FormulaC22H20N6O
Molecular Weight384.44 g/mol
Exact Mass384.17
IUPAC NameN-[3-[6-[[(1S)-1-phenylethyl]amino]pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2ncn(-c3cncc(N[C@@H](C)c4ccccc4)n3)c2c1
InChIInChI=1S/C22H20N6O/c1-3-22(29)26-17-9-10-18-19(11-17)28(14-24-18)21-13-23-12-20(27-21)25-15(2)16-7-5-4-6-8-16/h3-15H,1H2,2H3,(H,25,27)(H,26,29)/t15-/m0/s1
InChIKeyUKMUAVWXFSXLFW-HNNXBMFYSA-N
XLogP4.11
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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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]prop-2-enamide?
The IUPAC name of N-[3-[6-[[(1S)-1-phenylethyl]amino]pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide (CID 59783930) is N-[3-[6-[[(1S)-1-phenylethyl]amino]pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide.
What is the SMILES notation for N-[3-[6-[[(1S)-1-phenylethyl]amino]pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide?
The canonical SMILES for N-[3-[6-[[(1S)-1-phenylethyl]amino]pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide is C=CC(=O)Nc1ccc2ncn(-c3cncc(N[C@@H](C)c4ccccc4)n3)c2c1.
What is the InChIKey of N-[3-[6-[[(1S)-1-phenylethyl]amino]pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide?
The InChIKey is UKMUAVWXFSXLFW-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H20N6O/c1-3-22(29)26-17-9-10-18-19(11-17)28(14-24-18)21-13-23-12-20(27-21)25-15(2)16-7-5-4-6-8-16/h3-15H,1H2,2H3,(H,25,27)(H,26,29)/t15-/m0/s1.
What are the key properties of N-[3-[6-[[(1S)-1-phenylethyl]amino]pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide?
N-[3-[6-[[(1S)-1-phenylethyl]amino]pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide has a molecular weight of 384.44 g/mol, XLogP of 4.11, 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]prop-2-enamide is sourced from PubChem (CID 59783930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).