1-[4-(3,7-dimethylimidazo[1,2-a]pyridin-2-yl)-3,5-difluorophenyl]-N-methylethenamine;formaldehyde;N-methyl-6-[(2-methylpropan-2-yl)oxy]hexan-1-amine

C30H44F2N4O2 — CID 156827739

IUPAC1-[4-(3,7-dimethylimidazo[1,2-a]pyridin-2-yl)-3,5-difluorophenyl]-N-methylethenamine;formaldehyde;N-methyl-6-[(2-methylpropan-2-yl)oxy]hexan-1-amine
SMILESC=C(NC)c1cc(F)c(-c2nc3cc(C)ccn3c2C)c(F)c1.C=O.CNCCCCCCOC(C)(C)C
InChIInChI=1S/C18H17F2N3.C11H25NO.CH2O/c1-10-5-6-23-12(3)18(22-16(23)7-10)17-14(19)8-13(9-15(17)20)11(2)21-4;1-11(2,3)13-10-8-6-5-7-9-12-4;1-2/h5-9,21H,2H2,1,3-4H3;12H,5-10H2,1-4H3;1H2
InChIKeyKLLKFIVSXCNXER-UHFFFAOYSA-N
MW530.70 g/mol
LogP6.48
Rot. Bonds10

About 1-[4-(3,7-dimethylimidazo[1,2-a]pyridin-2-yl)-3,5-difluorophenyl]-N-methylethenamine;formaldehyde;N-methyl-6-[(2-methylpropan-2-yl)oxy]hexan-1-amine

1-[4-(3,7-dimethylimidazo[1,2-a]pyridin-2-yl)-3,5-difluorophenyl]-N-methylethenamine;formaldehyde;N-methyl-6-[(2-methylpropan-2-yl)oxy]hexan-1-amine (PubChem CID 156827739) has the molecular formula C30H44F2N4O2 and a molecular weight of 530.70 g/mol. Its IUPAC name is 1-[4-(3,7-dimethylimidazo[1,2-a]pyridin-2-yl)-3,5-difluorophenyl]-N-methylethenamine;formaldehyde;N-methyl-6-[(2-methylpropan-2-yl)oxy]hexan-1-amine.

Molecular Properties

Compound Name1-[4-(3,7-dimethylimidazo[1,2-a]pyridin-2-yl)-3,5-difluorophenyl]-N-methylethenamine;formaldehyde;N-methyl-6-[(2-methylpropan-2-yl)oxy]hexan-1-amine
PubChem CID156827739
Molecular FormulaC30H44F2N4O2
Molecular Weight530.70 g/mol
Exact Mass530.34
IUPAC Name1-[4-(3,7-dimethylimidazo[1,2-a]pyridin-2-yl)-3,5-difluorophenyl]-N-methylethenamine;formaldehyde;N-methyl-6-[(2-methylpropan-2-yl)oxy]hexan-1-amine
SMILESC=C(NC)c1cc(F)c(-c2nc3cc(C)ccn3c2C)c(F)c1.C=O.CNCCCCCCOC(C)(C)C
InChIInChI=1S/C18H17F2N3.C11H25NO.CH2O/c1-10-5-6-23-12(3)18(22-16(23)7-10)17-14(19)8-13(9-15(17)20)11(2)21-4;1-11(2,3)13-10-8-6-5-7-9-12-4;1-2/h5-9,21H,2H2,1,3-4H3;12H,5-10H2,1-4H3;1H2
InChIKeyKLLKFIVSXCNXER-UHFFFAOYSA-N
XLogP6.48
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.70
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(3,7-dimethylimidazo[1,2-a]pyridin-2-yl)-3,5-difluoro-N-methylbenzamide
CID 134387910
tert-butyl (3S)-3-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]piperidine-1-carboxylate
CID 156827756
4-(3,7-dimethylimidazo[1,2-a]pyridin-2-yl)-3-methoxy-N,2-dimethyl-5-phosphanylbenzamide
CID 170151570
tert-butyl (2S)-2-[[2-(4-butoxycarbonyl-2,6-difluorophenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
CID 154965374
(E)-4-[[1-[3,5-difluoro-4-[7-methyl-3-(2-propoxyhexyl)imidazo[1,2-a]pyridin-2-yl]phenyl]-2-methylprop-1-enyl]amino]-2,3-dimethylbut-3-en-2-ol
CID 166775031
(3S)-3-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]-4-fluoropiperidine-1-carboxylic acid
CID 175171398
1-[2-(4-bromo-2-fluoro-6-methylphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]-3-chloropropan-2-one
CID 177064451
(2-tert-butyl-7-methylimidazo[1,2-a]pyridin-3-yl)methanol
CID 82029708
tert-butyl (2S)-2-[[7-methyl-2-[2,3,6-trifluoro-4-(methylcarbamoyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
CID 162374988
N-butyl-N-[3-[4-(3,7-dimethylimidazo[1,2-a]pyridin-2-yl)phenoxy]propyl]butan-1-amine
CID 14773969
benzyl 5-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]-3,3-difluoropiperidine-1-carboxylate
CID 162354617
2-[[2-[2,6-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid
CID 175172795

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,7-dimethylimidazo[1,2-a]pyridin-2-yl)-3,5-difluorophenyl]-N-methylethenamine;formaldehyde;N-methyl-6-[(2-methylpropan-2-yl)oxy]hexan-1-amine?
The IUPAC name of 1-[4-(3,7-dimethylimidazo[1,2-a]pyridin-2-yl)-3,5-difluorophenyl]-N-methylethenamine;formaldehyde;N-methyl-6-[(2-methylpropan-2-yl)oxy]hexan-1-amine (CID 156827739) is 1-[4-(3,7-dimethylimidazo[1,2-a]pyridin-2-yl)-3,5-difluorophenyl]-N-methylethenamine;formaldehyde;N-methyl-6-[(2-methylpropan-2-yl)oxy]hexan-1-amine.
What is the SMILES notation for 1-[4-(3,7-dimethylimidazo[1,2-a]pyridin-2-yl)-3,5-difluorophenyl]-N-methylethenamine;formaldehyde;N-methyl-6-[(2-methylpropan-2-yl)oxy]hexan-1-amine?
The canonical SMILES for 1-[4-(3,7-dimethylimidazo[1,2-a]pyridin-2-yl)-3,5-difluorophenyl]-N-methylethenamine;formaldehyde;N-methyl-6-[(2-methylpropan-2-yl)oxy]hexan-1-amine is C=C(NC)c1cc(F)c(-c2nc3cc(C)ccn3c2C)c(F)c1.C=O.CNCCCCCCOC(C)(C)C.
What is the InChIKey of 1-[4-(3,7-dimethylimidazo[1,2-a]pyridin-2-yl)-3,5-difluorophenyl]-N-methylethenamine;formaldehyde;N-methyl-6-[(2-methylpropan-2-yl)oxy]hexan-1-amine?
The InChIKey is KLLKFIVSXCNXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N3.C11H25NO.CH2O/c1-10-5-6-23-12(3)18(22-16(23)7-10)17-14(19)8-13(9-15(17)20)11(2)21-4;1-11(2,3)13-10-8-6-5-7-9-12-4;1-2/h5-9,21H,2H2,1,3-4H3;12H,5-10H2,1-4H3;1H2.
What are the key properties of 1-[4-(3,7-dimethylimidazo[1,2-a]pyridin-2-yl)-3,5-difluorophenyl]-N-methylethenamine;formaldehyde;N-methyl-6-[(2-methylpropan-2-yl)oxy]hexan-1-amine?
1-[4-(3,7-dimethylimidazo[1,2-a]pyridin-2-yl)-3,5-difluorophenyl]-N-methylethenamine;formaldehyde;N-methyl-6-[(2-methylpropan-2-yl)oxy]hexan-1-amine has a molecular weight of 530.70 g/mol, XLogP of 6.48, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,7-dimethylimidazo[1,2-a]pyridin-2-yl)-3,5-difluorophenyl]-N-methylethenamine;formaldehyde;N-methyl-6-[(2-methylpropan-2-yl)oxy]hexan-1-amine is sourced from PubChem (CID 156827739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).