3-[6-(2,2-dimethylpropyl)pyrazin-2-yl]benzimidazol-5-amine;N-[3-[6-(2,2-dimethylpropyl)pyrazin-2-yl]benzimidazol-5-yl]-2-methylprop-2-enamide

C36H42N10O — CID 160696003

IUPAC3-[6-(2,2-dimethylpropyl)pyrazin-2-yl]benzimidazol-5-amine;N-[3-[6-(2,2-dimethylpropyl)pyrazin-2-yl]benzimidazol-5-yl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)Nc1ccc2ncn(-c3cncc(CC(C)(C)C)n3)c2c1.CC(C)(C)Cc1cncc(-n2cnc3ccc(N)cc32)n1
InChIInChI=1S/C20H23N5O.C16H19N5/c1-13(2)19(26)24-14-6-7-16-17(8-14)25(12-22-16)18-11-21-10-15(23-18)9-20(3,4)5;1-16(2,3)7-12-8-18-9-15(20-12)21-10-19-13-5-4-11(17)6-14(13)21/h6-8,10-12H,1,9H2,2-5H3,(H,24,26);4-6,8-10H,7,17H2,1-3H3
InChIKeyRPZVFHASHSUWFW-UHFFFAOYSA-N
MW630.80 g/mol
LogP6.91
Rot. Bonds6

About 3-[6-(2,2-dimethylpropyl)pyrazin-2-yl]benzimidazol-5-amine;N-[3-[6-(2,2-dimethylpropyl)pyrazin-2-yl]benzimidazol-5-yl]-2-methylprop-2-enamide

3-[6-(2,2-dimethylpropyl)pyrazin-2-yl]benzimidazol-5-amine;N-[3-[6-(2,2-dimethylpropyl)pyrazin-2-yl]benzimidazol-5-yl]-2-methylprop-2-enamide (PubChem CID 160696003) has the molecular formula C36H42N10O and a molecular weight of 630.80 g/mol. Its IUPAC name is 3-[6-(2,2-dimethylpropyl)pyrazin-2-yl]benzimidazol-5-amine;N-[3-[6-(2,2-dimethylpropyl)pyrazin-2-yl]benzimidazol-5-yl]-2-methylprop-2-enamide.

Molecular Properties

Compound Name3-[6-(2,2-dimethylpropyl)pyrazin-2-yl]benzimidazol-5-amine;N-[3-[6-(2,2-dimethylpropyl)pyrazin-2-yl]benzimidazol-5-yl]-2-methylprop-2-enamide
PubChem CID160696003
Molecular FormulaC36H42N10O
Molecular Weight630.80 g/mol
Exact Mass630.35
IUPAC Name3-[6-(2,2-dimethylpropyl)pyrazin-2-yl]benzimidazol-5-amine;N-[3-[6-(2,2-dimethylpropyl)pyrazin-2-yl]benzimidazol-5-yl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)Nc1ccc2ncn(-c3cncc(CC(C)(C)C)n3)c2c1.CC(C)(C)Cc1cncc(-n2cnc3ccc(N)cc32)n1
InChIInChI=1S/C20H23N5O.C16H19N5/c1-13(2)19(26)24-14-6-7-16-17(8-14)25(12-22-16)18-11-21-10-15(23-18)9-20(3,4)5;1-16(2,3)7-12-8-18-9-15(20-12)21-10-19-13-5-4-11(17)6-14(13)21/h6-8,10-12H,1,9H2,2-5H3,(H,24,26);4-6,8-10H,7,17H2,1-3H3
InChIKeyRPZVFHASHSUWFW-UHFFFAOYSA-N
XLogP6.91
TPSA142.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.80
LogP ≤ 56.91
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-(2,2-dimethylpropyl)pyrazin-2-yl]benzimidazol-5-amine;N-[3-[6-(2,2-dimethylpropyl)pyrazin-2-yl]benzimidazol-5-yl]-2-methylprop-2-enamide?
The IUPAC name of 3-[6-(2,2-dimethylpropyl)pyrazin-2-yl]benzimidazol-5-amine;N-[3-[6-(2,2-dimethylpropyl)pyrazin-2-yl]benzimidazol-5-yl]-2-methylprop-2-enamide (CID 160696003) is 3-[6-(2,2-dimethylpropyl)pyrazin-2-yl]benzimidazol-5-amine;N-[3-[6-(2,2-dimethylpropyl)pyrazin-2-yl]benzimidazol-5-yl]-2-methylprop-2-enamide.
What is the SMILES notation for 3-[6-(2,2-dimethylpropyl)pyrazin-2-yl]benzimidazol-5-amine;N-[3-[6-(2,2-dimethylpropyl)pyrazin-2-yl]benzimidazol-5-yl]-2-methylprop-2-enamide?
The canonical SMILES for 3-[6-(2,2-dimethylpropyl)pyrazin-2-yl]benzimidazol-5-amine;N-[3-[6-(2,2-dimethylpropyl)pyrazin-2-yl]benzimidazol-5-yl]-2-methylprop-2-enamide is C=C(C)C(=O)Nc1ccc2ncn(-c3cncc(CC(C)(C)C)n3)c2c1.CC(C)(C)Cc1cncc(-n2cnc3ccc(N)cc32)n1.
What is the InChIKey of 3-[6-(2,2-dimethylpropyl)pyrazin-2-yl]benzimidazol-5-amine;N-[3-[6-(2,2-dimethylpropyl)pyrazin-2-yl]benzimidazol-5-yl]-2-methylprop-2-enamide?
The InChIKey is RPZVFHASHSUWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O.C16H19N5/c1-13(2)19(26)24-14-6-7-16-17(8-14)25(12-22-16)18-11-21-10-15(23-18)9-20(3,4)5;1-16(2,3)7-12-8-18-9-15(20-12)21-10-19-13-5-4-11(17)6-14(13)21/h6-8,10-12H,1,9H2,2-5H3,(H,24,26);4-6,8-10H,7,17H2,1-3H3.
What are the key properties of 3-[6-(2,2-dimethylpropyl)pyrazin-2-yl]benzimidazol-5-amine;N-[3-[6-(2,2-dimethylpropyl)pyrazin-2-yl]benzimidazol-5-yl]-2-methylprop-2-enamide?
3-[6-(2,2-dimethylpropyl)pyrazin-2-yl]benzimidazol-5-amine;N-[3-[6-(2,2-dimethylpropyl)pyrazin-2-yl]benzimidazol-5-yl]-2-methylprop-2-enamide has a molecular weight of 630.80 g/mol, XLogP of 6.91, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2,2-dimethylpropyl)pyrazin-2-yl]benzimidazol-5-amine;N-[3-[6-(2,2-dimethylpropyl)pyrazin-2-yl]benzimidazol-5-yl]-2-methylprop-2-enamide is sourced from PubChem (CID 160696003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).