N-[4-[(4,4-difluoropiperidin-1-yl)methyl]-2-ethylphenyl]-N,1-dimethylimidazo[4,5-c]pyridin-6-amine;3-ethyl-4-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]benzaldehyde

C39H45F2N9O — CID 157369912

IUPACN-[4-[(4,4-difluoropiperidin-1-yl)methyl]-2-ethylphenyl]-N,1-dimethylimidazo[4,5-c]pyridin-6-amine;3-ethyl-4-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]benzaldehyde
SMILESCCc1cc(C=O)ccc1N(C)c1cc2c(cn1)ncn2C.CCc1cc(CN2CCC(F)(F)CC2)ccc1N(C)c1cc2c(cn1)ncn2C
InChIInChI=1S/C22H27F2N5.C17H18N4O/c1-4-17-11-16(14-29-9-7-22(23,24)8-10-29)5-6-19(17)28(3)21-12-20-18(13-25-21)26-15-27(20)2;1-4-13-7-12(10-22)5-6-15(13)21(3)17-8-16-14(9-18-17)19-11-20(16)2/h5-6,11-13,15H,4,7-10,14H2,1-3H3;5-11H,4H2,1-3H3
InChIKeyBJQDZWWONOSPOH-UHFFFAOYSA-N
MW693.85 g/mol
LogP7.64
Rot. Bonds9

About N-[4-[(4,4-difluoropiperidin-1-yl)methyl]-2-ethylphenyl]-N,1-dimethylimidazo[4,5-c]pyridin-6-amine;3-ethyl-4-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]benzaldehyde

N-[4-[(4,4-difluoropiperidin-1-yl)methyl]-2-ethylphenyl]-N,1-dimethylimidazo[4,5-c]pyridin-6-amine;3-ethyl-4-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]benzaldehyde (PubChem CID 157369912) has the molecular formula C39H45F2N9O and a molecular weight of 693.85 g/mol. Its IUPAC name is N-[4-[(4,4-difluoropiperidin-1-yl)methyl]-2-ethylphenyl]-N,1-dimethylimidazo[4,5-c]pyridin-6-amine;3-ethyl-4-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]benzaldehyde.

Molecular Properties

Compound NameN-[4-[(4,4-difluoropiperidin-1-yl)methyl]-2-ethylphenyl]-N,1-dimethylimidazo[4,5-c]pyridin-6-amine;3-ethyl-4-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]benzaldehyde
PubChem CID157369912
Molecular FormulaC39H45F2N9O
Molecular Weight693.85 g/mol
Exact Mass693.37
IUPAC NameN-[4-[(4,4-difluoropiperidin-1-yl)methyl]-2-ethylphenyl]-N,1-dimethylimidazo[4,5-c]pyridin-6-amine;3-ethyl-4-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]benzaldehyde
SMILESCCc1cc(C=O)ccc1N(C)c1cc2c(cn1)ncn2C.CCc1cc(CN2CCC(F)(F)CC2)ccc1N(C)c1cc2c(cn1)ncn2C
InChIInChI=1S/C22H27F2N5.C17H18N4O/c1-4-17-11-16(14-29-9-7-22(23,24)8-10-29)5-6-19(17)28(3)21-12-20-18(13-25-21)26-15-27(20)2;1-4-13-7-12(10-22)5-6-15(13)21(3)17-8-16-14(9-18-17)19-11-20(16)2/h5-6,11-13,15H,4,7-10,14H2,1-3H3;5-11H,4H2,1-3H3
InChIKeyBJQDZWWONOSPOH-UHFFFAOYSA-N
XLogP7.64
TPSA88.21 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.85
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[4-[(4,4-difluoropiperidin-1-yl)methyl]-2-ethylphenyl]-N,1-dimethylimidazo[4,5-c]pyridin-6-amine;3-ethyl-4-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]benzaldehyde with MolForge

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Related Compounds

{4-[9-Phenyl-2-(quinolin-3-ylamino)-9H-purin-6-ylamino]-phenyl}-piperidin-1-yl-methanone
CID 24762176
3-(N-Benzoyl-5-indolyl)methyl-5,7-dimethyl-2-ethyl-3H-imidazo[4,5-b]pyridine
CID 10250898
5-(4-fluorophenyl)-N,N-dimethyl-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-1-carboxamide
CID 10649919
4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-yl}-5H-pyrimido[5,4-b]indole-8-carboxylic acid amide
CID 11281999
N-(3-(1-(6-aminopyrimidin-4-yl)-1H-benzo[d]imidazol-2-ylamino)-4-methylphenyl)-3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)benzamide
CID 15949048
N-(4-methyl-3-(1-(6-(1-methylpiperidin-4-ylamino)pyrimidin-4-yl)-1H-benzo[d]imidazol-2-ylamino)phenyl)-3-(trifluoromethyl)benzamide
CID 15949890
N-(4-methyl-3-(1-(6-(2-(4-methylpiperazin-1-yl)ethylamino)pyrimidin-4-yl)-1H-benzo[d]imidazol-2-ylamino)phenyl)-3-(trifluoromethyl)benzamide
CID 15949974
N-(3-(1-(6-(2-(diethylamino)ethylamino)pyrimidin-4-yl)-1H-benzo[d]imidazol-2-ylamino)-4-methylphenyl)-3-(trifluoromethyl)benzamide
CID 15949975
N-(4-methyl-3-(1-(6-(3-(4-methylpiperazin-1-yl)propylamino)pyrimidin-4-yl)-1H-benzo[d]imidazol-2-ylamino)phenyl)-3-(trifluoromethyl)benzamide
CID 15949976
N-(3-(1-(6-(4-(diethylamino)butylamino)pyrimidin-4-yl)-1H-benzo[d]imidazol-2-ylamino)-4-methylphenyl)-3-(trifluoromethyl)benzamide
CID 15950141
(E)-N-(4-Methyl-3-(2-(6-(pyrid-4-yl-amino)-9H-purin-9-yl)vinyl)phenyl)-3-(trifluoromethyl)-benzamide
CID 44221515
(E)-N-(4-Methyl-3-(2-(6-(pyrid-3-yl-amino)-9H-purin-9-yl)vinyl)phenyl)-3-(trifluoromethyl)-benzamide
CID 44222110

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4,4-difluoropiperidin-1-yl)methyl]-2-ethylphenyl]-N,1-dimethylimidazo[4,5-c]pyridin-6-amine;3-ethyl-4-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]benzaldehyde?
The IUPAC name of N-[4-[(4,4-difluoropiperidin-1-yl)methyl]-2-ethylphenyl]-N,1-dimethylimidazo[4,5-c]pyridin-6-amine;3-ethyl-4-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]benzaldehyde (CID 157369912) is N-[4-[(4,4-difluoropiperidin-1-yl)methyl]-2-ethylphenyl]-N,1-dimethylimidazo[4,5-c]pyridin-6-amine;3-ethyl-4-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]benzaldehyde.
What is the SMILES notation for N-[4-[(4,4-difluoropiperidin-1-yl)methyl]-2-ethylphenyl]-N,1-dimethylimidazo[4,5-c]pyridin-6-amine;3-ethyl-4-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]benzaldehyde?
The canonical SMILES for N-[4-[(4,4-difluoropiperidin-1-yl)methyl]-2-ethylphenyl]-N,1-dimethylimidazo[4,5-c]pyridin-6-amine;3-ethyl-4-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]benzaldehyde is CCc1cc(C=O)ccc1N(C)c1cc2c(cn1)ncn2C.CCc1cc(CN2CCC(F)(F)CC2)ccc1N(C)c1cc2c(cn1)ncn2C.
What is the InChIKey of N-[4-[(4,4-difluoropiperidin-1-yl)methyl]-2-ethylphenyl]-N,1-dimethylimidazo[4,5-c]pyridin-6-amine;3-ethyl-4-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]benzaldehyde?
The InChIKey is BJQDZWWONOSPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N5.C17H18N4O/c1-4-17-11-16(14-29-9-7-22(23,24)8-10-29)5-6-19(17)28(3)21-12-20-18(13-25-21)26-15-27(20)2;1-4-13-7-12(10-22)5-6-15(13)21(3)17-8-16-14(9-18-17)19-11-20(16)2/h5-6,11-13,15H,4,7-10,14H2,1-3H3;5-11H,4H2,1-3H3.
What are the key properties of N-[4-[(4,4-difluoropiperidin-1-yl)methyl]-2-ethylphenyl]-N,1-dimethylimidazo[4,5-c]pyridin-6-amine;3-ethyl-4-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]benzaldehyde?
N-[4-[(4,4-difluoropiperidin-1-yl)methyl]-2-ethylphenyl]-N,1-dimethylimidazo[4,5-c]pyridin-6-amine;3-ethyl-4-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]benzaldehyde has a molecular weight of 693.85 g/mol, XLogP of 7.64, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4,4-difluoropiperidin-1-yl)methyl]-2-ethylphenyl]-N,1-dimethylimidazo[4,5-c]pyridin-6-amine;3-ethyl-4-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]benzaldehyde is sourced from PubChem (CID 157369912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).