8-[[11-[3-[2-(2-fluoroethoxy)ethoxy]anilino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]methyl]-11-[3-(2-fluoroethylamino)anilino]-4-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one

C41H41F2N9O3 — CID 123198435

IUPAC8-[[11-[3-[2-(2-fluoroethoxy)ethoxy]anilino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]methyl]-11-[3-(2-fluoroethylamino)anilino]-4-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one
SMILESCN1CCc2c(c3ccc(Nc4cccc(NCCF)c4)nc3n2Cc2nccc3c2c2ccc(Nc4cccc(OCCOCCF)c4)nc2n3C)C1=O
InChIInChI=1S/C41H41F2N9O3/c1-50-19-14-34-38(41(50)53)31-10-12-36(46-27-6-3-5-26(23-27)44-18-15-42)49-40(31)52(34)25-32-37-30-9-11-35(48-39(30)51(2)33(37)13-17-45-32)47-28-7-4-8-29(24-28)55-22-21-54-20-16-43/h3-13,17,23-24,44H,14-16,18-22,25H2,1-2H3,(H,46,49)(H,47,48)
InChIKeySYUSBLCWCAOHBW-UHFFFAOYSA-N
MW745.83 g/mol
LogP7.38
Rot. Bonds15

About 8-[[11-[3-[2-(2-fluoroethoxy)ethoxy]anilino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]methyl]-11-[3-(2-fluoroethylamino)anilino]-4-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one

8-[[11-[3-[2-(2-fluoroethoxy)ethoxy]anilino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]methyl]-11-[3-(2-fluoroethylamino)anilino]-4-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one (PubChem CID 123198435) has the molecular formula C41H41F2N9O3 and a molecular weight of 745.83 g/mol. Its IUPAC name is 8-[[11-[3-[2-(2-fluoroethoxy)ethoxy]anilino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]methyl]-11-[3-(2-fluoroethylamino)anilino]-4-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one.

Molecular Properties

Compound Name8-[[11-[3-[2-(2-fluoroethoxy)ethoxy]anilino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]methyl]-11-[3-(2-fluoroethylamino)anilino]-4-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one
PubChem CID123198435
Molecular FormulaC41H41F2N9O3
Molecular Weight745.83 g/mol
Exact Mass745.33
IUPAC Name8-[[11-[3-[2-(2-fluoroethoxy)ethoxy]anilino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]methyl]-11-[3-(2-fluoroethylamino)anilino]-4-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one
SMILESCN1CCc2c(c3ccc(Nc4cccc(NCCF)c4)nc3n2Cc2nccc3c2c2ccc(Nc4cccc(OCCOCCF)c4)nc2n3C)C1=O
InChIInChI=1S/C41H41F2N9O3/c1-50-19-14-34-38(41(50)53)31-10-12-36(46-27-6-3-5-26(23-27)44-18-15-42)49-40(31)52(34)25-32-37-30-9-11-35(48-39(30)51(2)33(37)13-17-45-32)47-28-7-4-8-29(24-28)55-22-21-54-20-16-43/h3-13,17,23-24,44H,14-16,18-22,25H2,1-2H3,(H,46,49)(H,47,48)
InChIKeySYUSBLCWCAOHBW-UHFFFAOYSA-N
XLogP7.38
TPSA123.39 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500745.83
LogP ≤ 57.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 8-[[11-[3-[2-(2-fluoroethoxy)ethoxy]anilino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]methyl]-11-[3-(2-fluoroethylamino)anilino]-4-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one 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-(2,6-difluorophenyl)-3-(3-(2-(3-(2-(dimethylamino)ethoxy)phenylamino)pyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl)benzamide
CID 44571810
N-(2,6-difluorophenyl)-3-(3-(2-(2-methoxy-4-(4-morpholinopiperidin-1-yl)phenylamino)pyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl)benzamide
CID 44571814
8-(2-aminopyrimidin-4-yl)-13-(benzylamino)-N-[2-(dimethylamino)ethyl]-6-methoxy-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-11-carboxamide
CID 11569774
7-cyclopentyl-N-(3-methoxyphenyl)-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 162646844
N-(2,6-diethylphenyl)-1-[2-[2-methoxy-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrole-3-carboxamide
CID 166630610
2-(2,6-diethylphenyl)-7-[2-[2-methoxy-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
CID 166634509
3-[3-(2-{[4-(1,4'-bipiperidin-1'-yl)-2-(propyloxy)phenyl]amino}-4-pyrimidinyl)-imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide
CID 59452683
3-[3-[2-[4-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]piperidin-1-yl]-2-ethoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide
CID 59452689
3-[3-[2-[[3-[2-(Dimethylamino)ethoxy]phenyl]amino]-4-pyrimidinyl]imidazo[1,2-a]pyridin-2-yl]-N-(2,4,6-trifluorophenyl)benzamide
CID 59452694
N-(2,3-difluorophenyl)-3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-7-methoxyimidazo[1,2-a]pyridin-2-yl]benzamide
CID 59452701
N-(2,6-difluorophenyl)-3-[3-[2-[4-(4-piperidin-1-ylpiperidin-1-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
CID 59452702
N-(2,4-difluorophenyl)-3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-7-methoxyimidazo[1,2-a]pyridin-2-yl]benzamide
CID 59452708

Frequently Asked Questions

What is the IUPAC name of 8-[[11-[3-[2-(2-fluoroethoxy)ethoxy]anilino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]methyl]-11-[3-(2-fluoroethylamino)anilino]-4-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one?
The IUPAC name of 8-[[11-[3-[2-(2-fluoroethoxy)ethoxy]anilino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]methyl]-11-[3-(2-fluoroethylamino)anilino]-4-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one (CID 123198435) is 8-[[11-[3-[2-(2-fluoroethoxy)ethoxy]anilino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]methyl]-11-[3-(2-fluoroethylamino)anilino]-4-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one.
What is the SMILES notation for 8-[[11-[3-[2-(2-fluoroethoxy)ethoxy]anilino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]methyl]-11-[3-(2-fluoroethylamino)anilino]-4-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one?
The canonical SMILES for 8-[[11-[3-[2-(2-fluoroethoxy)ethoxy]anilino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]methyl]-11-[3-(2-fluoroethylamino)anilino]-4-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one is CN1CCc2c(c3ccc(Nc4cccc(NCCF)c4)nc3n2Cc2nccc3c2c2ccc(Nc4cccc(OCCOCCF)c4)nc2n3C)C1=O.
What is the InChIKey of 8-[[11-[3-[2-(2-fluoroethoxy)ethoxy]anilino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]methyl]-11-[3-(2-fluoroethylamino)anilino]-4-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one?
The InChIKey is SYUSBLCWCAOHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41F2N9O3/c1-50-19-14-34-38(41(50)53)31-10-12-36(46-27-6-3-5-26(23-27)44-18-15-42)49-40(31)52(34)25-32-37-30-9-11-35(48-39(30)51(2)33(37)13-17-45-32)47-28-7-4-8-29(24-28)55-22-21-54-20-16-43/h3-13,17,23-24,44H,14-16,18-22,25H2,1-2H3,(H,46,49)(H,47,48).
What are the key properties of 8-[[11-[3-[2-(2-fluoroethoxy)ethoxy]anilino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]methyl]-11-[3-(2-fluoroethylamino)anilino]-4-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one?
8-[[11-[3-[2-(2-fluoroethoxy)ethoxy]anilino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]methyl]-11-[3-(2-fluoroethylamino)anilino]-4-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one has a molecular weight of 745.83 g/mol, XLogP of 7.38, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[11-[3-[2-(2-fluoroethoxy)ethoxy]anilino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]methyl]-11-[3-(2-fluoroethylamino)anilino]-4-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one is sourced from PubChem (CID 123198435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).