3-[1-[2-[6-[1-(1-methoxypropan-2-yl)-6-(3-methylmorpholin-4-yl)benzimidazol-2-yl]-8-(propan-2-ylamino)-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]ethoxy]propan-2-yl]-7,7-dimethyl-2-[3-[2-[2-[2-[3-methyl-8-(propan-2-ylamino)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-6-propan-2-ylbenzimidazol-1-yl]propoxy]ethyl]-8-(propan-2-ylamino)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-5-propan-2-ylpyrrolo[3,2-f]benzimidazol-6-one

C75H97N23O5 — CID 123233464

IUPAC3-[1-[2-[6-[1-(1-methoxypropan-2-yl)-6-(3-methylmorpholin-4-yl)benzimidazol-2-yl]-8-(propan-2-ylamino)-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]ethoxy]propan-2-yl]-7,7-dimethyl-2-[3-[2-[2-[2-[3-methyl-8-(propan-2-ylamino)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-6-propan-2-ylbenzimidazol-1-yl]propoxy]ethyl]-8-(propan-2-ylamino)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-5-propan-2-ylpyrrolo[3,2-f]benzimidazol-6-one
SMILESCOCC(C)n1c(-c2cn3c(CCOCC(C)n4c(-c5cn6c(CCOCC(C)n7c(-c8cn9c(C)nnc9c(NC(C)C)n8)nc8ccc(C(C)C)cc87)nnc6c(NC(C)C)n5)nc5cc6c(cc54)N(C(C)C)C(=O)C6(C)C)nnc3c(NC(C)C)n2)nc2ccc(N3CCOCC3C)cc21
InChIInChI=1S/C75H97N23O5/c1-40(2)50-19-21-53-60(29-50)97(68(82-53)56-33-92-49(15)85-88-71(92)65(79-56)76-41(3)4)47(13)38-101-26-23-64-87-90-73-67(78-43(7)8)81-58(35-94(64)73)70-84-55-31-52-59(95(44(9)10)74(99)75(52,16)17)32-62(55)98(70)48(14)39-102-27-24-63-86-89-72-66(77-42(5)6)80-57(34-93(63)72)69-83-54-22-20-51(91-25-28-103-37-45(91)11)30-61(54)96(69)46(12)36-100-18/h19-22,29-35,40-48H,23-28,36-39H2,1-18H3,(H,76,79)(H,77,80)(H,78,81)
InChIKeyHUHBFMLEVGQKNT-UHFFFAOYSA-N
MW1400.76 g/mol
LogP12.05
Rot. Bonds27

About 3-[1-[2-[6-[1-(1-methoxypropan-2-yl)-6-(3-methylmorpholin-4-yl)benzimidazol-2-yl]-8-(propan-2-ylamino)-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]ethoxy]propan-2-yl]-7,7-dimethyl-2-[3-[2-[2-[2-[3-methyl-8-(propan-2-ylamino)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-6-propan-2-ylbenzimidazol-1-yl]propoxy]ethyl]-8-(propan-2-ylamino)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-5-propan-2-ylpyrrolo[3,2-f]benzimidazol-6-one

3-[1-[2-[6-[1-(1-methoxypropan-2-yl)-6-(3-methylmorpholin-4-yl)benzimidazol-2-yl]-8-(propan-2-ylamino)-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]ethoxy]propan-2-yl]-7,7-dimethyl-2-[3-[2-[2-[2-[3-methyl-8-(propan-2-ylamino)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-6-propan-2-ylbenzimidazol-1-yl]propoxy]ethyl]-8-(propan-2-ylamino)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-5-propan-2-ylpyrrolo[3,2-f]benzimidazol-6-one (PubChem CID 123233464) has the molecular formula C75H97N23O5 and a molecular weight of 1400.76 g/mol. Its IUPAC name is 3-[1-[2-[6-[1-(1-methoxypropan-2-yl)-6-(3-methylmorpholin-4-yl)benzimidazol-2-yl]-8-(propan-2-ylamino)-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]ethoxy]propan-2-yl]-7,7-dimethyl-2-[3-[2-[2-[2-[3-methyl-8-(propan-2-ylamino)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-6-propan-2-ylbenzimidazol-1-yl]propoxy]ethyl]-8-(propan-2-ylamino)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-5-propan-2-ylpyrrolo[3,2-f]benzimidazol-6-one.

Molecular Properties

Compound Name3-[1-[2-[6-[1-(1-methoxypropan-2-yl)-6-(3-methylmorpholin-4-yl)benzimidazol-2-yl]-8-(propan-2-ylamino)-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]ethoxy]propan-2-yl]-7,7-dimethyl-2-[3-[2-[2-[2-[3-methyl-8-(propan-2-ylamino)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-6-propan-2-ylbenzimidazol-1-yl]propoxy]ethyl]-8-(propan-2-ylamino)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-5-propan-2-ylpyrrolo[3,2-f]benzimidazol-6-one
PubChem CID123233464
Molecular FormulaC75H97N23O5
Molecular Weight1400.76 g/mol
Exact Mass1399.80
IUPAC Name3-[1-[2-[6-[1-(1-methoxypropan-2-yl)-6-(3-methylmorpholin-4-yl)benzimidazol-2-yl]-8-(propan-2-ylamino)-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]ethoxy]propan-2-yl]-7,7-dimethyl-2-[3-[2-[2-[2-[3-methyl-8-(propan-2-ylamino)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-6-propan-2-ylbenzimidazol-1-yl]propoxy]ethyl]-8-(propan-2-ylamino)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-5-propan-2-ylpyrrolo[3,2-f]benzimidazol-6-one
SMILESCOCC(C)n1c(-c2cn3c(CCOCC(C)n4c(-c5cn6c(CCOCC(C)n7c(-c8cn9c(C)nnc9c(NC(C)C)n8)nc8ccc(C(C)C)cc87)nnc6c(NC(C)C)n5)nc5cc6c(cc54)N(C(C)C)C(=O)C6(C)C)nnc3c(NC(C)C)n2)nc2ccc(N3CCOCC3C)cc21
InChIInChI=1S/C75H97N23O5/c1-40(2)50-19-21-53-60(29-50)97(68(82-53)56-33-92-49(15)85-88-71(92)65(79-56)76-41(3)4)47(13)38-101-26-23-64-87-90-73-67(78-43(7)8)81-58(35-94(64)73)70-84-55-31-52-59(95(44(9)10)74(99)75(52,16)17)32-62(55)98(70)48(14)39-102-27-24-63-86-89-72-66(77-42(5)6)80-57(34-93(63)72)69-83-54-22-20-51(91-25-28-103-37-45(91)11)30-61(54)96(69)46(12)36-100-18/h19-22,29-35,40-48H,23-28,36-39H2,1-18H3,(H,76,79)(H,77,80)(H,78,81)
InChIKeyHUHBFMLEVGQKNT-UHFFFAOYSA-N
XLogP12.05
TPSA279.26 Ų
H-Bond Donors3
H-Bond Acceptors27
Rotatable Bonds27
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001400.76
LogP ≤ 512.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze 3-[1-[2-[6-[1-(1-methoxypropan-2-yl)-6-(3-methylmorpholin-4-yl)benzimidazol-2-yl]-8-(propan-2-ylamino)-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]ethoxy]propan-2-yl]-7,7-dimethyl-2-[3-[2-[2-[2-[3-methyl-8-(propan-2-ylamino)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-6-propan-2-ylbenzimidazol-1-yl]propoxy]ethyl]-8-(propan-2-ylamino)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-5-propan-2-ylpyrrolo[3,2-f]benzimidazol-6-one with MolForge

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Launch Full Analysis

Related Compounds

US9266891, III-15
CID 90162042
3-[(2S)-1-methoxypropan-2-yl]-5,7,7-trimethyl-2-[3-methyl-8-(propan-2-ylamino)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]pyrrolo[3,2-f]benzimidazol-6-one
CID 118067803
3-[(2S)-1-methoxypropan-2-yl]-7,7-dimethyl-2-[3-methyl-8-(propan-2-ylamino)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-5-propan-2-ylpyrrolo[3,2-f]benzimidazol-6-one
CID 118067804
7-[[6-[1-[7-Fluoro-3-[7-[[5-(4-methyl-4-morpholin-4-ylpiperidin-1-yl)-2-pyridinyl]amino]-1-oxo-2,3-dihydroisoindol-4-yl]imidazo[1,2-a]pyridin-4-ium-1-yl]-4-methylpiperidin-4-yl]-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one
CID 156651535
N-[3-(difluoromethyl)-1-[4-[9-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 157125399
N-[3-(difluoromethyl)-1-[4-[[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propanoyl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 157615629
2-cyclobutyl-5-propan-2-yl-3-(trifluoromethyl)pyridine;4-(3-fluoro-5-propan-2-yl-2-pyridinyl)morpholine;3-fluoro-5-propan-2-yl-1H-pyrrolo[2,3-b]pyridine;4-(3-methyl-5-propan-2-yl-2-pyridinyl)morpholine;1-methyl-4-(5-propan-2-ylpyrimidin-2-yl)-3H-indol-2-one;1-methyl-5-propan-2-ylpyrrolo[2,3-b]pyridine;4-propan-2-yl-1,3-dihydroindol-2-one;1-(3-propan-2-ylindol-1-yl)ethanone;5-propan-2-yl-2-pyridazin-4-ylpyrimidine;4-(6-propan-2-yl-3-pyridinyl)-1,3-dihydroindol-2-one;4-(5-propan-2-ylpyrimidin-2-yl)-1H-pyridin-2-one;4-propan-2-yl-1H-pyrrolo[2,3-c]pyridine
CID 157617411
N-[3-(difluoromethyl)-1-[4-[[7-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propanoyl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 158031672
N-[3-(difluoromethyl)-1-[4-[[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propanoyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 158171043
N-[3-(difluoromethyl)-1-[4-[2-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]-7-azaspiro[3.5]nonane-7-carbonyl]phenyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 158303169
N-[3-(difluoromethyl)-1-[4-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 158638028
[4-[3-[2-[2-(3-Methylanilino)-4-pyridinyl]ethynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]-morpholin-4-ylmethanone;[4-[3-[2-(3-methyl-4-pyridinyl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]-morpholin-4-ylmethanone;morpholin-4-yl-[4-[3-[2-[2-(pyrimidin-2-ylamino)-4-pyridinyl]ethynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]methanone;morpholin-4-yl-[4-[3-[2-[2-[2-(trifluoromethyl)anilino]-4-pyridinyl]ethynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]methanone;piperazin-1-yl-[4-[3-(2-pyridin-4-ylethynyl)imidazo[1,2-b]pyridazin-6-yl]phenyl]methanone
CID 158759955

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[6-[1-(1-methoxypropan-2-yl)-6-(3-methylmorpholin-4-yl)benzimidazol-2-yl]-8-(propan-2-ylamino)-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]ethoxy]propan-2-yl]-7,7-dimethyl-2-[3-[2-[2-[2-[3-methyl-8-(propan-2-ylamino)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-6-propan-2-ylbenzimidazol-1-yl]propoxy]ethyl]-8-(propan-2-ylamino)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-5-propan-2-ylpyrrolo[3,2-f]benzimidazol-6-one?
The IUPAC name of 3-[1-[2-[6-[1-(1-methoxypropan-2-yl)-6-(3-methylmorpholin-4-yl)benzimidazol-2-yl]-8-(propan-2-ylamino)-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]ethoxy]propan-2-yl]-7,7-dimethyl-2-[3-[2-[2-[2-[3-methyl-8-(propan-2-ylamino)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-6-propan-2-ylbenzimidazol-1-yl]propoxy]ethyl]-8-(propan-2-ylamino)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-5-propan-2-ylpyrrolo[3,2-f]benzimidazol-6-one (CID 123233464) is 3-[1-[2-[6-[1-(1-methoxypropan-2-yl)-6-(3-methylmorpholin-4-yl)benzimidazol-2-yl]-8-(propan-2-ylamino)-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]ethoxy]propan-2-yl]-7,7-dimethyl-2-[3-[2-[2-[2-[3-methyl-8-(propan-2-ylamino)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-6-propan-2-ylbenzimidazol-1-yl]propoxy]ethyl]-8-(propan-2-ylamino)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-5-propan-2-ylpyrrolo[3,2-f]benzimidazol-6-one.
What is the SMILES notation for 3-[1-[2-[6-[1-(1-methoxypropan-2-yl)-6-(3-methylmorpholin-4-yl)benzimidazol-2-yl]-8-(propan-2-ylamino)-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]ethoxy]propan-2-yl]-7,7-dimethyl-2-[3-[2-[2-[2-[3-methyl-8-(propan-2-ylamino)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-6-propan-2-ylbenzimidazol-1-yl]propoxy]ethyl]-8-(propan-2-ylamino)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-5-propan-2-ylpyrrolo[3,2-f]benzimidazol-6-one?
The canonical SMILES for 3-[1-[2-[6-[1-(1-methoxypropan-2-yl)-6-(3-methylmorpholin-4-yl)benzimidazol-2-yl]-8-(propan-2-ylamino)-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]ethoxy]propan-2-yl]-7,7-dimethyl-2-[3-[2-[2-[2-[3-methyl-8-(propan-2-ylamino)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-6-propan-2-ylbenzimidazol-1-yl]propoxy]ethyl]-8-(propan-2-ylamino)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-5-propan-2-ylpyrrolo[3,2-f]benzimidazol-6-one is COCC(C)n1c(-c2cn3c(CCOCC(C)n4c(-c5cn6c(CCOCC(C)n7c(-c8cn9c(C)nnc9c(NC(C)C)n8)nc8ccc(C(C)C)cc87)nnc6c(NC(C)C)n5)nc5cc6c(cc54)N(C(C)C)C(=O)C6(C)C)nnc3c(NC(C)C)n2)nc2ccc(N3CCOCC3C)cc21.
What is the InChIKey of 3-[1-[2-[6-[1-(1-methoxypropan-2-yl)-6-(3-methylmorpholin-4-yl)benzimidazol-2-yl]-8-(propan-2-ylamino)-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]ethoxy]propan-2-yl]-7,7-dimethyl-2-[3-[2-[2-[2-[3-methyl-8-(propan-2-ylamino)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-6-propan-2-ylbenzimidazol-1-yl]propoxy]ethyl]-8-(propan-2-ylamino)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-5-propan-2-ylpyrrolo[3,2-f]benzimidazol-6-one?
The InChIKey is HUHBFMLEVGQKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H97N23O5/c1-40(2)50-19-21-53-60(29-50)97(68(82-53)56-33-92-49(15)85-88-71(92)65(79-56)76-41(3)4)47(13)38-101-26-23-64-87-90-73-67(78-43(7)8)81-58(35-94(64)73)70-84-55-31-52-59(95(44(9)10)74(99)75(52,16)17)32-62(55)98(70)48(14)39-102-27-24-63-86-89-72-66(77-42(5)6)80-57(34-93(63)72)69-83-54-22-20-51(91-25-28-103-37-45(91)11)30-61(54)96(69)46(12)36-100-18/h19-22,29-35,40-48H,23-28,36-39H2,1-18H3,(H,76,79)(H,77,80)(H,78,81).
What are the key properties of 3-[1-[2-[6-[1-(1-methoxypropan-2-yl)-6-(3-methylmorpholin-4-yl)benzimidazol-2-yl]-8-(propan-2-ylamino)-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]ethoxy]propan-2-yl]-7,7-dimethyl-2-[3-[2-[2-[2-[3-methyl-8-(propan-2-ylamino)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-6-propan-2-ylbenzimidazol-1-yl]propoxy]ethyl]-8-(propan-2-ylamino)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-5-propan-2-ylpyrrolo[3,2-f]benzimidazol-6-one?
3-[1-[2-[6-[1-(1-methoxypropan-2-yl)-6-(3-methylmorpholin-4-yl)benzimidazol-2-yl]-8-(propan-2-ylamino)-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]ethoxy]propan-2-yl]-7,7-dimethyl-2-[3-[2-[2-[2-[3-methyl-8-(propan-2-ylamino)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-6-propan-2-ylbenzimidazol-1-yl]propoxy]ethyl]-8-(propan-2-ylamino)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-5-propan-2-ylpyrrolo[3,2-f]benzimidazol-6-one has a molecular weight of 1400.76 g/mol, XLogP of 12.05, 27 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-[6-[1-(1-methoxypropan-2-yl)-6-(3-methylmorpholin-4-yl)benzimidazol-2-yl]-8-(propan-2-ylamino)-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]ethoxy]propan-2-yl]-7,7-dimethyl-2-[3-[2-[2-[2-[3-methyl-8-(propan-2-ylamino)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-6-propan-2-ylbenzimidazol-1-yl]propoxy]ethyl]-8-(propan-2-ylamino)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-5-propan-2-ylpyrrolo[3,2-f]benzimidazol-6-one is sourced from PubChem (CID 123233464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).