N-(2-bicyclo[2.2.2]octanyl)-5-fluoro-2-[5-fluoro-1-[[4-(methylamino)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-amine;formaldehyde;2-(methylamino)acetaldehyde;2-(methylamino)propanal;N-methylhydroxylamine;4-(2-methylpropanoylamino)-5-oxopentanoic acid;3-methyl-3-(2-propoxyethoxy)butan-1-amine;propane

C58H97F2N11O10 — CID 167449412

IUPACN-(2-bicyclo[2.2.2]octanyl)-5-fluoro-2-[5-fluoro-1-[[4-(methylamino)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-amine;formaldehyde;2-(methylamino)acetaldehyde;2-(methylamino)propanal;N-methylhydroxylamine;4-(2-methylpropanoylamino)-5-oxopentanoic acid;3-methyl-3-(2-propoxyethoxy)butan-1-amine;propane
SMILESC=O.CC(C)C(=O)NC(C=O)CCC(=O)O.CCC.CCCOCCOC(C)(C)CCN.CNC(C)C=O.CNCC=O.CNO.CNc1ccc(Cn2cc(-c3ncc(F)c(NC4CC5CCC4CC5)n3)c3cc(F)cnc32)cc1
InChIInChI=1S/C27H28F2N6.C10H23NO2.C9H15NO4.C4H9NO.C3H7NO.C3H8.CH5NO.CH2O/c1-30-20-8-4-17(5-9-20)14-35-15-22(21-11-19(28)12-32-27(21)35)25-31-13-23(29)26(34-25)33-24-10-16-2-6-18(24)7-3-16;1-4-7-12-8-9-13-10(2,3)5-6-11;1-6(2)9(14)10-7(5-11)3-4-8(12)13;1-4(3-6)5-2;1-4-2-3-5;1-3-2;1-2-3;1-2/h4-5,8-9,11-13,15-16,18,24,30H,2-3,6-7,10,14H2,1H3,(H,31,33,34);4-9,11H2,1-3H3;5-7H,3-4H2,1-2H3,(H,10,14)(H,12,13);3-5H,1-2H3;3-4H,2H2,1H3;3H2,1-2H3;2-3H,1H3;1H2
InChIKeyCXSDVPMLDONRFX-UHFFFAOYSA-N
MW1146.48 g/mol
LogP7.62
Rot. Bonds24

About N-(2-bicyclo[2.2.2]octanyl)-5-fluoro-2-[5-fluoro-1-[[4-(methylamino)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-amine;formaldehyde;2-(methylamino)acetaldehyde;2-(methylamino)propanal;N-methylhydroxylamine;4-(2-methylpropanoylamino)-5-oxopentanoic acid;3-methyl-3-(2-propoxyethoxy)butan-1-amine;propane

N-(2-bicyclo[2.2.2]octanyl)-5-fluoro-2-[5-fluoro-1-[[4-(methylamino)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-amine;formaldehyde;2-(methylamino)acetaldehyde;2-(methylamino)propanal;N-methylhydroxylamine;4-(2-methylpropanoylamino)-5-oxopentanoic acid;3-methyl-3-(2-propoxyethoxy)butan-1-amine;propane (PubChem CID 167449412) has the molecular formula C58H97F2N11O10 and a molecular weight of 1146.48 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.2]octanyl)-5-fluoro-2-[5-fluoro-1-[[4-(methylamino)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-amine;formaldehyde;2-(methylamino)acetaldehyde;2-(methylamino)propanal;N-methylhydroxylamine;4-(2-methylpropanoylamino)-5-oxopentanoic acid;3-methyl-3-(2-propoxyethoxy)butan-1-amine;propane.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.2]octanyl)-5-fluoro-2-[5-fluoro-1-[[4-(methylamino)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-amine;formaldehyde;2-(methylamino)acetaldehyde;2-(methylamino)propanal;N-methylhydroxylamine;4-(2-methylpropanoylamino)-5-oxopentanoic acid;3-methyl-3-(2-propoxyethoxy)butan-1-amine;propane
PubChem CID167449412
Molecular FormulaC58H97F2N11O10
Molecular Weight1146.48 g/mol
Exact Mass1145.74
IUPAC NameN-(2-bicyclo[2.2.2]octanyl)-5-fluoro-2-[5-fluoro-1-[[4-(methylamino)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-amine;formaldehyde;2-(methylamino)acetaldehyde;2-(methylamino)propanal;N-methylhydroxylamine;4-(2-methylpropanoylamino)-5-oxopentanoic acid;3-methyl-3-(2-propoxyethoxy)butan-1-amine;propane
SMILESC=O.CC(C)C(=O)NC(C=O)CCC(=O)O.CCC.CCCOCCOC(C)(C)CCN.CNC(C)C=O.CNCC=O.CNO.CNc1ccc(Cn2cc(-c3ncc(F)c(NC4CC5CCC4CC5)n3)c3cc(F)cnc32)cc1
InChIInChI=1S/C27H28F2N6.C10H23NO2.C9H15NO4.C4H9NO.C3H7NO.C3H8.CH5NO.CH2O/c1-30-20-8-4-17(5-9-20)14-35-15-22(21-11-19(28)12-32-27(21)35)25-31-13-23(29)26(34-25)33-24-10-16-2-6-18(24)7-3-16;1-4-7-12-8-9-13-10(2,3)5-6-11;1-6(2)9(14)10-7(5-11)3-4-8(12)13;1-4(3-6)5-2;1-4-2-3-5;1-3-2;1-2-3;1-2/h4-5,8-9,11-13,15-16,18,24,30H,2-3,6-7,10,14H2,1H3,(H,31,33,34);4-9,11H2,1-3H3;5-7H,3-4H2,1-2H3,(H,10,14)(H,12,13);3-5H,1-2H3;3-4H,2H2,1H3;3H2,1-2H3;2-3H,1H3;1H2
InChIKeyCXSDVPMLDONRFX-UHFFFAOYSA-N
XLogP7.62
TPSA303.14 Ų
H-Bond Donors9
H-Bond Acceptors19
Rotatable Bonds24
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001146.48
LogP ≤ 57.62
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(2-bicyclo[2.2.2]octanyl)-5-fluoro-2-[5-fluoro-1-[[4-(methylamino)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-amine;formaldehyde;2-(methylamino)acetaldehyde;2-(methylamino)propanal;N-methylhydroxylamine;4-(2-methylpropanoylamino)-5-oxopentanoic acid;3-methyl-3-(2-propoxyethoxy)butan-1-amine;propane 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

N-(2-bicyclo[2.2.2]octanyl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-amine;2-(2-butoxyethoxy)-2-methylpropan-1-amine;N-[4-(formamidooxymethyl)phenyl]formamide;4-(methylamino)pentylurea;N-(2-oxoethyl)formamide;propane
CID 167449404
(2S,3S)-3-[[2-[1-[[4-[[(2S)-2-[[(2S)-2-[[4-[2-(4-aminobutan-2-yloxy)ethoxy]-2-ethyl-2-methylbutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl]-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 167449423
N-[1-[[2-[4-[[3-[6-(2-bicyclo[2.2.2]octanylamino)-5-fluoro-1,4-dihydropyrimidin-2-yl]-5-fluoropyrrolo[2,3-b]pyridin-1-yl]methyl]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-(2-hydroxyethoxy)-2,2-dimethylbutanamide
CID 167449449
N-(2-bicyclo[2.2.2]octanyl)-2-[5-fluoro-1-(2-methylbutyl)pyrrolo[2,3-b]pyridin-3-yl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;formic acid
CID 167449424
N-(2-bicyclo[2.2.2]octanyl)-2-[5-fluoro-1-(2-methylbutyl)pyrrolo[2,3-b]pyridin-3-yl]thieno[2,3-d]pyrimidin-4-amine
CID 167449319
3-[[5-fluoro-2-(5-fluoro-1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 134526902
N-(2-bicyclo[2.2.2]octanyl)-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-amine
CID 167449433
(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1-tritylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 177182000
3-[[2-(1-benzylsulfonyl-5-fluoropyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid
CID 150061863
ethyl 3-[[5-fluoro-2-(5-fluoro-1-iodosulfanylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclopentyl)propanoate
CID 144524102
ethane;methyl 3-[[5-fluoro-2-(5-fluoro-1-iodosulfanylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoate
CID 144524146
5-fluoro-3-[5-fluoro-7-(piperidin-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-N-methylpyrrolo[2,3-b]pyridine-1-carboxamide
CID 142463221

Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.2]octanyl)-5-fluoro-2-[5-fluoro-1-[[4-(methylamino)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-amine;formaldehyde;2-(methylamino)acetaldehyde;2-(methylamino)propanal;N-methylhydroxylamine;4-(2-methylpropanoylamino)-5-oxopentanoic acid;3-methyl-3-(2-propoxyethoxy)butan-1-amine;propane?
The IUPAC name of N-(2-bicyclo[2.2.2]octanyl)-5-fluoro-2-[5-fluoro-1-[[4-(methylamino)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-amine;formaldehyde;2-(methylamino)acetaldehyde;2-(methylamino)propanal;N-methylhydroxylamine;4-(2-methylpropanoylamino)-5-oxopentanoic acid;3-methyl-3-(2-propoxyethoxy)butan-1-amine;propane (CID 167449412) is N-(2-bicyclo[2.2.2]octanyl)-5-fluoro-2-[5-fluoro-1-[[4-(methylamino)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-amine;formaldehyde;2-(methylamino)acetaldehyde;2-(methylamino)propanal;N-methylhydroxylamine;4-(2-methylpropanoylamino)-5-oxopentanoic acid;3-methyl-3-(2-propoxyethoxy)butan-1-amine;propane.
What is the SMILES notation for N-(2-bicyclo[2.2.2]octanyl)-5-fluoro-2-[5-fluoro-1-[[4-(methylamino)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-amine;formaldehyde;2-(methylamino)acetaldehyde;2-(methylamino)propanal;N-methylhydroxylamine;4-(2-methylpropanoylamino)-5-oxopentanoic acid;3-methyl-3-(2-propoxyethoxy)butan-1-amine;propane?
The canonical SMILES for N-(2-bicyclo[2.2.2]octanyl)-5-fluoro-2-[5-fluoro-1-[[4-(methylamino)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-amine;formaldehyde;2-(methylamino)acetaldehyde;2-(methylamino)propanal;N-methylhydroxylamine;4-(2-methylpropanoylamino)-5-oxopentanoic acid;3-methyl-3-(2-propoxyethoxy)butan-1-amine;propane is C=O.CC(C)C(=O)NC(C=O)CCC(=O)O.CCC.CCCOCCOC(C)(C)CCN.CNC(C)C=O.CNCC=O.CNO.CNc1ccc(Cn2cc(-c3ncc(F)c(NC4CC5CCC4CC5)n3)c3cc(F)cnc32)cc1.
What is the InChIKey of N-(2-bicyclo[2.2.2]octanyl)-5-fluoro-2-[5-fluoro-1-[[4-(methylamino)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-amine;formaldehyde;2-(methylamino)acetaldehyde;2-(methylamino)propanal;N-methylhydroxylamine;4-(2-methylpropanoylamino)-5-oxopentanoic acid;3-methyl-3-(2-propoxyethoxy)butan-1-amine;propane?
The InChIKey is CXSDVPMLDONRFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N6.C10H23NO2.C9H15NO4.C4H9NO.C3H7NO.C3H8.CH5NO.CH2O/c1-30-20-8-4-17(5-9-20)14-35-15-22(21-11-19(28)12-32-27(21)35)25-31-13-23(29)26(34-25)33-24-10-16-2-6-18(24)7-3-16;1-4-7-12-8-9-13-10(2,3)5-6-11;1-6(2)9(14)10-7(5-11)3-4-8(12)13;1-4(3-6)5-2;1-4-2-3-5;1-3-2;1-2-3;1-2/h4-5,8-9,11-13,15-16,18,24,30H,2-3,6-7,10,14H2,1H3,(H,31,33,34);4-9,11H2,1-3H3;5-7H,3-4H2,1-2H3,(H,10,14)(H,12,13);3-5H,1-2H3;3-4H,2H2,1H3;3H2,1-2H3;2-3H,1H3;1H2.
What are the key properties of N-(2-bicyclo[2.2.2]octanyl)-5-fluoro-2-[5-fluoro-1-[[4-(methylamino)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-amine;formaldehyde;2-(methylamino)acetaldehyde;2-(methylamino)propanal;N-methylhydroxylamine;4-(2-methylpropanoylamino)-5-oxopentanoic acid;3-methyl-3-(2-propoxyethoxy)butan-1-amine;propane?
N-(2-bicyclo[2.2.2]octanyl)-5-fluoro-2-[5-fluoro-1-[[4-(methylamino)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-amine;formaldehyde;2-(methylamino)acetaldehyde;2-(methylamino)propanal;N-methylhydroxylamine;4-(2-methylpropanoylamino)-5-oxopentanoic acid;3-methyl-3-(2-propoxyethoxy)butan-1-amine;propane has a molecular weight of 1146.48 g/mol, XLogP of 7.62, 24 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bicyclo[2.2.2]octanyl)-5-fluoro-2-[5-fluoro-1-[[4-(methylamino)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-amine;formaldehyde;2-(methylamino)acetaldehyde;2-(methylamino)propanal;N-methylhydroxylamine;4-(2-methylpropanoylamino)-5-oxopentanoic acid;3-methyl-3-(2-propoxyethoxy)butan-1-amine;propane is sourced from PubChem (CID 167449412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).