3-[6-[(2R)-2-phenylpropyl]pyrazin-2-yl]benzimidazol-5-amine;N-[3-[6-[(2R)-2-phenylpropyl]pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide

C43H40N10O — CID 159480517

IUPAC3-[6-[(2R)-2-phenylpropyl]pyrazin-2-yl]benzimidazol-5-amine;N-[3-[6-[(2R)-2-phenylpropyl]pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2ncn(-c3cncc(C[C@@H](C)c4ccccc4)n3)c2c1.C[C@H](Cc1cncc(-n2cnc3ccc(N)cc32)n1)c1ccccc1
InChIInChI=1S/C23H21N5O.C20H19N5/c1-3-23(29)27-18-9-10-20-21(12-18)28(15-25-20)22-14-24-13-19(26-22)11-16(2)17-7-5-4-6-8-17;1-14(15-5-3-2-4-6-15)9-17-11-22-12-20(24-17)25-13-23-18-8-7-16(21)10-19(18)25/h3-10,12-16H,1,11H2,2H3,(H,27,29);2-8,10-14H,9,21H2,1H3/t16-;14-/m11/s1
InChIKeyLWYDOPBJPGFELB-ZONRDUKOSA-N
MW712.86 g/mol
LogP8.03
Rot. Bonds10

About 3-[6-[(2R)-2-phenylpropyl]pyrazin-2-yl]benzimidazol-5-amine;N-[3-[6-[(2R)-2-phenylpropyl]pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide

3-[6-[(2R)-2-phenylpropyl]pyrazin-2-yl]benzimidazol-5-amine;N-[3-[6-[(2R)-2-phenylpropyl]pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide (PubChem CID 159480517) has the molecular formula C43H40N10O and a molecular weight of 712.86 g/mol. Its IUPAC name is 3-[6-[(2R)-2-phenylpropyl]pyrazin-2-yl]benzimidazol-5-amine;N-[3-[6-[(2R)-2-phenylpropyl]pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide.

Molecular Properties

Compound Name3-[6-[(2R)-2-phenylpropyl]pyrazin-2-yl]benzimidazol-5-amine;N-[3-[6-[(2R)-2-phenylpropyl]pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide
PubChem CID159480517
Molecular FormulaC43H40N10O
Molecular Weight712.86 g/mol
Exact Mass712.34
IUPAC Name3-[6-[(2R)-2-phenylpropyl]pyrazin-2-yl]benzimidazol-5-amine;N-[3-[6-[(2R)-2-phenylpropyl]pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2ncn(-c3cncc(C[C@@H](C)c4ccccc4)n3)c2c1.C[C@H](Cc1cncc(-n2cnc3ccc(N)cc32)n1)c1ccccc1
InChIInChI=1S/C23H21N5O.C20H19N5/c1-3-23(29)27-18-9-10-20-21(12-18)28(15-25-20)22-14-24-13-19(26-22)11-16(2)17-7-5-4-6-8-17;1-14(15-5-3-2-4-6-15)9-17-11-22-12-20(24-17)25-13-23-18-8-7-16(21)10-19(18)25/h3-10,12-16H,1,11H2,2H3,(H,27,29);2-8,10-14H,9,21H2,1H3/t16-;14-/m11/s1
InChIKeyLWYDOPBJPGFELB-ZONRDUKOSA-N
XLogP8.03
TPSA142.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.86
LogP ≤ 58.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[(2R)-2-phenylpropyl]pyrazin-2-yl]benzimidazol-5-amine;N-[3-[6-[(2R)-2-phenylpropyl]pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide?
The IUPAC name of 3-[6-[(2R)-2-phenylpropyl]pyrazin-2-yl]benzimidazol-5-amine;N-[3-[6-[(2R)-2-phenylpropyl]pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide (CID 159480517) is 3-[6-[(2R)-2-phenylpropyl]pyrazin-2-yl]benzimidazol-5-amine;N-[3-[6-[(2R)-2-phenylpropyl]pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide.
What is the SMILES notation for 3-[6-[(2R)-2-phenylpropyl]pyrazin-2-yl]benzimidazol-5-amine;N-[3-[6-[(2R)-2-phenylpropyl]pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide?
The canonical SMILES for 3-[6-[(2R)-2-phenylpropyl]pyrazin-2-yl]benzimidazol-5-amine;N-[3-[6-[(2R)-2-phenylpropyl]pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide is C=CC(=O)Nc1ccc2ncn(-c3cncc(C[C@@H](C)c4ccccc4)n3)c2c1.C[C@H](Cc1cncc(-n2cnc3ccc(N)cc32)n1)c1ccccc1.
What is the InChIKey of 3-[6-[(2R)-2-phenylpropyl]pyrazin-2-yl]benzimidazol-5-amine;N-[3-[6-[(2R)-2-phenylpropyl]pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide?
The InChIKey is LWYDOPBJPGFELB-ZONRDUKOSA-N. The full InChI is InChI=1S/C23H21N5O.C20H19N5/c1-3-23(29)27-18-9-10-20-21(12-18)28(15-25-20)22-14-24-13-19(26-22)11-16(2)17-7-5-4-6-8-17;1-14(15-5-3-2-4-6-15)9-17-11-22-12-20(24-17)25-13-23-18-8-7-16(21)10-19(18)25/h3-10,12-16H,1,11H2,2H3,(H,27,29);2-8,10-14H,9,21H2,1H3/t16-;14-/m11/s1.
What are the key properties of 3-[6-[(2R)-2-phenylpropyl]pyrazin-2-yl]benzimidazol-5-amine;N-[3-[6-[(2R)-2-phenylpropyl]pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide?
3-[6-[(2R)-2-phenylpropyl]pyrazin-2-yl]benzimidazol-5-amine;N-[3-[6-[(2R)-2-phenylpropyl]pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide has a molecular weight of 712.86 g/mol, XLogP of 8.03, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(2R)-2-phenylpropyl]pyrazin-2-yl]benzimidazol-5-amine;N-[3-[6-[(2R)-2-phenylpropyl]pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide is sourced from PubChem (CID 159480517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).