4-[[7-(dibenzylamino)-3-methylimidazo[4,5-b]pyridin-5-yl]amino]-3-ethyl-5-fluorobenzonitrile;N,N-dibenzyl-5-chloro-3-methylimidazo[4,5-b]pyridin-7-amine;2-ethyl-6-fluoro-4-isocyanoaniline

C60H55ClF2N12 — CID 158459994

IUPAC4-[[7-(dibenzylamino)-3-methylimidazo[4,5-b]pyridin-5-yl]amino]-3-ethyl-5-fluorobenzonitrile;N,N-dibenzyl-5-chloro-3-methylimidazo[4,5-b]pyridin-7-amine;2-ethyl-6-fluoro-4-isocyanoaniline
SMILESCCc1cc(C#N)cc(F)c1Nc1cc(N(Cc2ccccc2)Cc2ccccc2)c2ncn(C)c2n1.Cn1cnc2c(N(Cc3ccccc3)Cc3ccccc3)cc(Cl)nc21.[C-]#[N+]c1cc(F)c(N)c(CC)c1
InChIInChI=1S/C30H27FN6.C21H19ClN4.C9H9FN2/c1-3-24-14-23(17-32)15-25(31)28(24)34-27-16-26(29-30(35-27)36(2)20-33-29)37(18-21-10-6-4-7-11-21)19-22-12-8-5-9-13-22;1-25-15-23-20-18(12-19(22)24-21(20)25)26(13-16-8-4-2-5-9-16)14-17-10-6-3-7-11-17;1-3-6-4-7(12-2)5-8(10)9(6)11/h4-16,20H,3,18-19H2,1-2H3,(H,34,35);2-12,15H,13-14H2,1H3;4-5H,3,11H2,1H3
InChIKeyHFAZOBVCQLUWFT-UHFFFAOYSA-N
MW1017.63 g/mol
LogP13.84
Rot. Bonds14

About 4-[[7-(dibenzylamino)-3-methylimidazo[4,5-b]pyridin-5-yl]amino]-3-ethyl-5-fluorobenzonitrile;N,N-dibenzyl-5-chloro-3-methylimidazo[4,5-b]pyridin-7-amine;2-ethyl-6-fluoro-4-isocyanoaniline

4-[[7-(dibenzylamino)-3-methylimidazo[4,5-b]pyridin-5-yl]amino]-3-ethyl-5-fluorobenzonitrile;N,N-dibenzyl-5-chloro-3-methylimidazo[4,5-b]pyridin-7-amine;2-ethyl-6-fluoro-4-isocyanoaniline (PubChem CID 158459994) has the molecular formula C60H55ClF2N12 and a molecular weight of 1017.63 g/mol. Its IUPAC name is 4-[[7-(dibenzylamino)-3-methylimidazo[4,5-b]pyridin-5-yl]amino]-3-ethyl-5-fluorobenzonitrile;N,N-dibenzyl-5-chloro-3-methylimidazo[4,5-b]pyridin-7-amine;2-ethyl-6-fluoro-4-isocyanoaniline.

Molecular Properties

Compound Name4-[[7-(dibenzylamino)-3-methylimidazo[4,5-b]pyridin-5-yl]amino]-3-ethyl-5-fluorobenzonitrile;N,N-dibenzyl-5-chloro-3-methylimidazo[4,5-b]pyridin-7-amine;2-ethyl-6-fluoro-4-isocyanoaniline
PubChem CID158459994
Molecular FormulaC60H55ClF2N12
Molecular Weight1017.63 g/mol
Exact Mass1016.43
IUPAC Name4-[[7-(dibenzylamino)-3-methylimidazo[4,5-b]pyridin-5-yl]amino]-3-ethyl-5-fluorobenzonitrile;N,N-dibenzyl-5-chloro-3-methylimidazo[4,5-b]pyridin-7-amine;2-ethyl-6-fluoro-4-isocyanoaniline
SMILESCCc1cc(C#N)cc(F)c1Nc1cc(N(Cc2ccccc2)Cc2ccccc2)c2ncn(C)c2n1.Cn1cnc2c(N(Cc3ccccc3)Cc3ccccc3)cc(Cl)nc21.[C-]#[N+]c1cc(F)c(N)c(CC)c1
InChIInChI=1S/C30H27FN6.C21H19ClN4.C9H9FN2/c1-3-24-14-23(17-32)15-25(31)28(24)34-27-16-26(29-30(35-27)36(2)20-33-29)37(18-21-10-6-4-7-11-21)19-22-12-8-5-9-13-22;1-25-15-23-20-18(12-19(22)24-21(20)25)26(13-16-8-4-2-5-9-16)14-17-10-6-3-7-11-17;1-3-6-4-7(12-2)5-8(10)9(6)11/h4-16,20H,3,18-19H2,1-2H3,(H,34,35);2-12,15H,13-14H2,1H3;4-5H,3,11H2,1H3
InChIKeyHFAZOBVCQLUWFT-UHFFFAOYSA-N
XLogP13.84
TPSA134.10 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001017.63
LogP ≤ 513.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 4-[[7-(dibenzylamino)-3-methylimidazo[4,5-b]pyridin-5-yl]amino]-3-ethyl-5-fluorobenzonitrile;N,N-dibenzyl-5-chloro-3-methylimidazo[4,5-b]pyridin-7-amine;2-ethyl-6-fluoro-4-isocyanoaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-chloro-1-(3-fluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]indole-3-carbonitrile
CID 122197304
7-(2-chloro-4-fluorophenyl)-5-(1H-indol-3-yl)-2-[(4-methylpiperazin-1-yl)methyl]imidazo[1,2-a]pyridine-8-carbonitrile
CID 137643644
US11420970, Example 192
CID 164850542
4-[[7-[(6-Aminopyrimidin-4-yl)amino]-3-methylimidazo[4,5-b]pyridin-5-yl]-methylamino]-3-ethyl-5-fluorobenzonitrile
CID 138571696
US9650358, Example 84
CID 90415007
1-[3-(Diethylamino)propylamino]-3-[3-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile; 3-[3-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 71591157
1-[3-(Dimethylamino)propylamino]-3-[3-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile; 3-[3-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 71591395
N-[4-[2-(4-chlorophenyl)imidazol-1-yl]pyrimidin-2-yl]-1-[2-(dimethylamino)ethyl]indol-5-amine
CID 172452078
4-[[9-[4-[(E)-2-cyanovinyl]-2,6-dimethyl-phenyl]-8-(2-pyridyl)purin-2-yl]amino]benzonitrile
CID 16074503
5-[4-Chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]-2-fluorobenzonitrile
CID 53252055
3-Fluoro-5-[3-methyl-7-(methylamino)-10-(2-piperazin-1-ylethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]benzonitrile
CID 68491913
4-(3-Chloro-4-fluoro-phenylamino)-6-[(1-methyl-1H-benzoimidazol-2-ylmethyl)-amino]-quinoline-3-carbonitrile
CID 69259437

Frequently Asked Questions

What is the IUPAC name of 4-[[7-(dibenzylamino)-3-methylimidazo[4,5-b]pyridin-5-yl]amino]-3-ethyl-5-fluorobenzonitrile;N,N-dibenzyl-5-chloro-3-methylimidazo[4,5-b]pyridin-7-amine;2-ethyl-6-fluoro-4-isocyanoaniline?
The IUPAC name of 4-[[7-(dibenzylamino)-3-methylimidazo[4,5-b]pyridin-5-yl]amino]-3-ethyl-5-fluorobenzonitrile;N,N-dibenzyl-5-chloro-3-methylimidazo[4,5-b]pyridin-7-amine;2-ethyl-6-fluoro-4-isocyanoaniline (CID 158459994) is 4-[[7-(dibenzylamino)-3-methylimidazo[4,5-b]pyridin-5-yl]amino]-3-ethyl-5-fluorobenzonitrile;N,N-dibenzyl-5-chloro-3-methylimidazo[4,5-b]pyridin-7-amine;2-ethyl-6-fluoro-4-isocyanoaniline.
What is the SMILES notation for 4-[[7-(dibenzylamino)-3-methylimidazo[4,5-b]pyridin-5-yl]amino]-3-ethyl-5-fluorobenzonitrile;N,N-dibenzyl-5-chloro-3-methylimidazo[4,5-b]pyridin-7-amine;2-ethyl-6-fluoro-4-isocyanoaniline?
The canonical SMILES for 4-[[7-(dibenzylamino)-3-methylimidazo[4,5-b]pyridin-5-yl]amino]-3-ethyl-5-fluorobenzonitrile;N,N-dibenzyl-5-chloro-3-methylimidazo[4,5-b]pyridin-7-amine;2-ethyl-6-fluoro-4-isocyanoaniline is CCc1cc(C#N)cc(F)c1Nc1cc(N(Cc2ccccc2)Cc2ccccc2)c2ncn(C)c2n1.Cn1cnc2c(N(Cc3ccccc3)Cc3ccccc3)cc(Cl)nc21.[C-]#[N+]c1cc(F)c(N)c(CC)c1.
What is the InChIKey of 4-[[7-(dibenzylamino)-3-methylimidazo[4,5-b]pyridin-5-yl]amino]-3-ethyl-5-fluorobenzonitrile;N,N-dibenzyl-5-chloro-3-methylimidazo[4,5-b]pyridin-7-amine;2-ethyl-6-fluoro-4-isocyanoaniline?
The InChIKey is HFAZOBVCQLUWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN6.C21H19ClN4.C9H9FN2/c1-3-24-14-23(17-32)15-25(31)28(24)34-27-16-26(29-30(35-27)36(2)20-33-29)37(18-21-10-6-4-7-11-21)19-22-12-8-5-9-13-22;1-25-15-23-20-18(12-19(22)24-21(20)25)26(13-16-8-4-2-5-9-16)14-17-10-6-3-7-11-17;1-3-6-4-7(12-2)5-8(10)9(6)11/h4-16,20H,3,18-19H2,1-2H3,(H,34,35);2-12,15H,13-14H2,1H3;4-5H,3,11H2,1H3.
What are the key properties of 4-[[7-(dibenzylamino)-3-methylimidazo[4,5-b]pyridin-5-yl]amino]-3-ethyl-5-fluorobenzonitrile;N,N-dibenzyl-5-chloro-3-methylimidazo[4,5-b]pyridin-7-amine;2-ethyl-6-fluoro-4-isocyanoaniline?
4-[[7-(dibenzylamino)-3-methylimidazo[4,5-b]pyridin-5-yl]amino]-3-ethyl-5-fluorobenzonitrile;N,N-dibenzyl-5-chloro-3-methylimidazo[4,5-b]pyridin-7-amine;2-ethyl-6-fluoro-4-isocyanoaniline has a molecular weight of 1017.63 g/mol, XLogP of 13.84, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-(dibenzylamino)-3-methylimidazo[4,5-b]pyridin-5-yl]amino]-3-ethyl-5-fluorobenzonitrile;N,N-dibenzyl-5-chloro-3-methylimidazo[4,5-b]pyridin-7-amine;2-ethyl-6-fluoro-4-isocyanoaniline is sourced from PubChem (CID 158459994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).