1-[6-[4-[2-(1-amino-2,2-dimethylpropyl)-3H-benzimidazol-5-yl]-2,5-difluorophenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropan-1-amine

C30H34F2N6 — CID 126561267

IUPAC1-[6-[4-[2-(1-amino-2,2-dimethylpropyl)-3H-benzimidazol-5-yl]-2,5-difluorophenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropan-1-amine
SMILESCC(C)(C)C(N)c1nc2ccc(-c3cc(F)c(-c4ccc5nc(C(N)C(C)(C)C)[nH]c5c4)cc3F)cc2[nH]1
InChIInChI=1S/C30H34F2N6/c1-29(2,3)25(33)27-35-21-9-7-15(11-23(21)37-27)17-13-20(32)18(14-19(17)31)16-8-10-22-24(12-16)38-28(36-22)26(34)30(4,5)6/h7-14,25-26H,33-34H2,1-6H3,(H,35,37)(H,36,38)
InChIKeyLZZUKRAKTLEBAM-UHFFFAOYSA-N
MW516.64 g/mol
LogP7.14
Rot. Bonds4

About 1-[6-[4-[2-(1-amino-2,2-dimethylpropyl)-3H-benzimidazol-5-yl]-2,5-difluorophenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropan-1-amine

1-[6-[4-[2-(1-amino-2,2-dimethylpropyl)-3H-benzimidazol-5-yl]-2,5-difluorophenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropan-1-amine (PubChem CID 126561267) has the molecular formula C30H34F2N6 and a molecular weight of 516.64 g/mol. Its IUPAC name is 1-[6-[4-[2-(1-amino-2,2-dimethylpropyl)-3H-benzimidazol-5-yl]-2,5-difluorophenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropan-1-amine.

Molecular Properties

Compound Name1-[6-[4-[2-(1-amino-2,2-dimethylpropyl)-3H-benzimidazol-5-yl]-2,5-difluorophenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropan-1-amine
PubChem CID126561267
Molecular FormulaC30H34F2N6
Molecular Weight516.64 g/mol
Exact Mass516.28
IUPAC Name1-[6-[4-[2-(1-amino-2,2-dimethylpropyl)-3H-benzimidazol-5-yl]-2,5-difluorophenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropan-1-amine
SMILESCC(C)(C)C(N)c1nc2ccc(-c3cc(F)c(-c4ccc5nc(C(N)C(C)(C)C)[nH]c5c4)cc3F)cc2[nH]1
InChIInChI=1S/C30H34F2N6/c1-29(2,3)25(33)27-35-21-9-7-15(11-23(21)37-27)17-13-20(32)18(14-19(17)31)16-8-10-22-24(12-16)38-28(36-22)26(34)30(4,5)6/h7-14,25-26H,33-34H2,1-6H3,(H,35,37)(H,36,38)
InChIKeyLZZUKRAKTLEBAM-UHFFFAOYSA-N
XLogP7.14
TPSA109.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.64
LogP ≤ 57.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 1-[6-[4-[2-(1-amino-2,2-dimethylpropyl)-3H-benzimidazol-5-yl]-2,5-difluorophenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropan-1-amine with MolForge

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Related Compounds

2,2'-Di-4-pyridinyl-5,5'-bi-1H-benzimidazole
CID 16659285
Bis(5-amidino-2-benzimidazolyl)methane
CID 2387
Ro 90-7501
CID 824226
Chitinase
CID 50921533
Hemi-Babim
CID 1282
Zln005
CID 899323
3-[6-[2-(3-aminophenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]aniline
CID 4644404
2-(4'-Amidinobiphenyl-4-YL)-1H-benzimidazole-5-amidine
CID 5327049
4-((1-Methyl-5-(2-Methyl-Benzoimidazol-1-Ylmethyl)-1h-Benzoimidazol-2-Ylmethyl)-Amino)-Benzamidine
CID 445756
2'-Methyl-1H,1'H-[2,5']bibenzoimidazolyl-5-ylamine
CID 846186
Stk857277
CID 950737
Methylproamine
CID 448201

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-[2-(1-amino-2,2-dimethylpropyl)-3H-benzimidazol-5-yl]-2,5-difluorophenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropan-1-amine?
The IUPAC name of 1-[6-[4-[2-(1-amino-2,2-dimethylpropyl)-3H-benzimidazol-5-yl]-2,5-difluorophenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropan-1-amine (CID 126561267) is 1-[6-[4-[2-(1-amino-2,2-dimethylpropyl)-3H-benzimidazol-5-yl]-2,5-difluorophenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropan-1-amine.
What is the SMILES notation for 1-[6-[4-[2-(1-amino-2,2-dimethylpropyl)-3H-benzimidazol-5-yl]-2,5-difluorophenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropan-1-amine?
The canonical SMILES for 1-[6-[4-[2-(1-amino-2,2-dimethylpropyl)-3H-benzimidazol-5-yl]-2,5-difluorophenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropan-1-amine is CC(C)(C)C(N)c1nc2ccc(-c3cc(F)c(-c4ccc5nc(C(N)C(C)(C)C)[nH]c5c4)cc3F)cc2[nH]1.
What is the InChIKey of 1-[6-[4-[2-(1-amino-2,2-dimethylpropyl)-3H-benzimidazol-5-yl]-2,5-difluorophenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropan-1-amine?
The InChIKey is LZZUKRAKTLEBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F2N6/c1-29(2,3)25(33)27-35-21-9-7-15(11-23(21)37-27)17-13-20(32)18(14-19(17)31)16-8-10-22-24(12-16)38-28(36-22)26(34)30(4,5)6/h7-14,25-26H,33-34H2,1-6H3,(H,35,37)(H,36,38).
What are the key properties of 1-[6-[4-[2-(1-amino-2,2-dimethylpropyl)-3H-benzimidazol-5-yl]-2,5-difluorophenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropan-1-amine?
1-[6-[4-[2-(1-amino-2,2-dimethylpropyl)-3H-benzimidazol-5-yl]-2,5-difluorophenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropan-1-amine has a molecular weight of 516.64 g/mol, XLogP of 7.14, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-[2-(1-amino-2,2-dimethylpropyl)-3H-benzimidazol-5-yl]-2,5-difluorophenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropan-1-amine is sourced from PubChem (CID 126561267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).