2-[4-(benzylamino)-1-cyclopropyl-5,7-difluoro-6-(4-methylpiperazin-1-yl)benzimidazol-2-yl]acetamide

C24H28F2N6O — CID 19101708

IUPAC2-[4-(benzylamino)-1-cyclopropyl-5,7-difluoro-6-(4-methylpiperazin-1-yl)benzimidazol-2-yl]acetamide
SMILESCN1CCN(c2c(F)c(NCc3ccccc3)c3nc(CC(N)=O)n(C4CC4)c3c2F)CC1
InChIInChI=1S/C24H28F2N6O/c1-30-9-11-31(12-10-30)23-19(25)21(28-14-15-5-3-2-4-6-15)22-24(20(23)26)32(16-7-8-16)18(29-22)13-17(27)33/h2-6,16,28H,7-14H2,1H3,(H2,27,33)
InChIKeyVJROOAWXQOEXBI-UHFFFAOYSA-N
MW454.53 g/mol
LogP3.04
Rot. Bonds7

About 2-[4-(benzylamino)-1-cyclopropyl-5,7-difluoro-6-(4-methylpiperazin-1-yl)benzimidazol-2-yl]acetamide

2-[4-(benzylamino)-1-cyclopropyl-5,7-difluoro-6-(4-methylpiperazin-1-yl)benzimidazol-2-yl]acetamide (PubChem CID 19101708) has the molecular formula C24H28F2N6O and a molecular weight of 454.53 g/mol. Its IUPAC name is 2-[4-(benzylamino)-1-cyclopropyl-5,7-difluoro-6-(4-methylpiperazin-1-yl)benzimidazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[4-(benzylamino)-1-cyclopropyl-5,7-difluoro-6-(4-methylpiperazin-1-yl)benzimidazol-2-yl]acetamide
PubChem CID19101708
Molecular FormulaC24H28F2N6O
Molecular Weight454.53 g/mol
Exact Mass454.23
IUPAC Name2-[4-(benzylamino)-1-cyclopropyl-5,7-difluoro-6-(4-methylpiperazin-1-yl)benzimidazol-2-yl]acetamide
SMILESCN1CCN(c2c(F)c(NCc3ccccc3)c3nc(CC(N)=O)n(C4CC4)c3c2F)CC1
InChIInChI=1S/C24H28F2N6O/c1-30-9-11-31(12-10-30)23-19(25)21(28-14-15-5-3-2-4-6-15)22-24(20(23)26)32(16-7-8-16)18(29-22)13-17(27)33/h2-6,16,28H,7-14H2,1H3,(H2,27,33)
InChIKeyVJROOAWXQOEXBI-UHFFFAOYSA-N
XLogP3.04
TPSA79.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-(benzylamino)-1-cyclopropyl-5,7-difluoro-6-(4-methylpiperazin-1-yl)benzimidazol-2-yl]acetamide with MolForge

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Related Compounds

1-N-benzyl-3-N-cyclopropyl-4,6-difluoro-5-(4-methylpiperazin-1-yl)-2-nitrobenzene-1,3-diamine
CID 19101697
2-[1-cyclopropyl-5-fluoro-6-(4-methylpiperazin-1-yl)benzimidazol-2-yl]-N-phenylmethoxyacetamide
CID 15751503
1-cyclopropyl-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxo-5-phenylmethoxyquinoline-3-carboxylic acid
CID 14098539
4-(benzylamino)-2,3,5,6-tetrafluorobenzoic acid
CID 139501612
5-amino-1-cyclopropyl-8-fluoro-6-methyl-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 142629253
2-[4-(benzylamino)-3-cyano-6-(4-methylpiperazin-1-yl)quinolin-2-yl]benzamide
CID 142681529
N-benzyl-2-(4-methylpiperazin-1-yl)-6-phenylpyrimidin-4-amine
CID 112936341
4-(benzylamino)-6-[4-(4-methyl-1,4-diazepan-1-yl)anilino]pyridine-3-carboxamide
CID 67422223
4-[4-(benzylamino)-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide
CID 118515023
2-[8-(benzylamino)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetamide
CID 699817
3-[(1-benzylpiperidin-4-yl)amino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione
CID 51052742
1-benzyl-N-[4-(4-methylpiperazin-1-yl)phenyl]triazole-4-carboxamide
CID 31868782

Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzylamino)-1-cyclopropyl-5,7-difluoro-6-(4-methylpiperazin-1-yl)benzimidazol-2-yl]acetamide?
The IUPAC name of 2-[4-(benzylamino)-1-cyclopropyl-5,7-difluoro-6-(4-methylpiperazin-1-yl)benzimidazol-2-yl]acetamide (CID 19101708) is 2-[4-(benzylamino)-1-cyclopropyl-5,7-difluoro-6-(4-methylpiperazin-1-yl)benzimidazol-2-yl]acetamide.
What is the SMILES notation for 2-[4-(benzylamino)-1-cyclopropyl-5,7-difluoro-6-(4-methylpiperazin-1-yl)benzimidazol-2-yl]acetamide?
The canonical SMILES for 2-[4-(benzylamino)-1-cyclopropyl-5,7-difluoro-6-(4-methylpiperazin-1-yl)benzimidazol-2-yl]acetamide is CN1CCN(c2c(F)c(NCc3ccccc3)c3nc(CC(N)=O)n(C4CC4)c3c2F)CC1.
What is the InChIKey of 2-[4-(benzylamino)-1-cyclopropyl-5,7-difluoro-6-(4-methylpiperazin-1-yl)benzimidazol-2-yl]acetamide?
The InChIKey is VJROOAWXQOEXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N6O/c1-30-9-11-31(12-10-30)23-19(25)21(28-14-15-5-3-2-4-6-15)22-24(20(23)26)32(16-7-8-16)18(29-22)13-17(27)33/h2-6,16,28H,7-14H2,1H3,(H2,27,33).
What are the key properties of 2-[4-(benzylamino)-1-cyclopropyl-5,7-difluoro-6-(4-methylpiperazin-1-yl)benzimidazol-2-yl]acetamide?
2-[4-(benzylamino)-1-cyclopropyl-5,7-difluoro-6-(4-methylpiperazin-1-yl)benzimidazol-2-yl]acetamide has a molecular weight of 454.53 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(benzylamino)-1-cyclopropyl-5,7-difluoro-6-(4-methylpiperazin-1-yl)benzimidazol-2-yl]acetamide is sourced from PubChem (CID 19101708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).