N-[3-[2-[1-[[2-[3-[2-[5-(5-amino-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenoxy]ethyl-methylamino]methyl]-5-pyrazin-2-ylpyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine

C53H45F2N19O — CID 145034002

IUPACN-[3-[2-[1-[[2-[3-[2-[5-(5-amino-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenoxy]ethyl-methylamino]methyl]-5-pyrazin-2-ylpyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNc1cc(F)cc(-c2nccc3[nH]c(-c4nn(CN(C)CCOc5cc(F)cc(-c6nccc7[nH]c(-c8n[nH]c9cnc(-c%10cncc(N)c%10)cc89)nc67)c5)c5cnc(-c6cnccn6)cc45)nc23)c1
InChIInChI=1S/C53H45F2N19O/c1-72(2)11-10-59-35-17-29(14-32(54)19-35)46-50-40(5-6-61-46)66-53(68-50)49-38-22-42(44-25-57-8-9-60-44)64-27-45(38)74(71-49)28-73(3)12-13-75-36-18-30(15-33(55)20-36)47-51-39(4-7-62-47)65-52(67-51)48-37-21-41(63-26-43(37)69-70-48)31-16-34(56)24-58-23-31/h4-9,14-27,59H,10-13,28,56H2,1-3H3,(H,65,67)(H,66,68)(H,69,70)
InChIKeyUEEKPSDOEGZIIM-UHFFFAOYSA-N
MW1002.07 g/mol
LogP8.23
Rot. Bonds16

About N-[3-[2-[1-[[2-[3-[2-[5-(5-amino-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenoxy]ethyl-methylamino]methyl]-5-pyrazin-2-ylpyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine

N-[3-[2-[1-[[2-[3-[2-[5-(5-amino-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenoxy]ethyl-methylamino]methyl]-5-pyrazin-2-ylpyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 145034002) has the molecular formula C53H45F2N19O and a molecular weight of 1002.07 g/mol. Its IUPAC name is N-[3-[2-[1-[[2-[3-[2-[5-(5-amino-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenoxy]ethyl-methylamino]methyl]-5-pyrazin-2-ylpyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[3-[2-[1-[[2-[3-[2-[5-(5-amino-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenoxy]ethyl-methylamino]methyl]-5-pyrazin-2-ylpyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
PubChem CID145034002
Molecular FormulaC53H45F2N19O
Molecular Weight1002.07 g/mol
Exact Mass1001.40
IUPAC NameN-[3-[2-[1-[[2-[3-[2-[5-(5-amino-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenoxy]ethyl-methylamino]methyl]-5-pyrazin-2-ylpyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNc1cc(F)cc(-c2nccc3[nH]c(-c4nn(CN(C)CCOc5cc(F)cc(-c6nccc7[nH]c(-c8n[nH]c9cnc(-c%10cncc(N)c%10)cc89)nc67)c5)c5cnc(-c6cnccn6)cc45)nc23)c1
InChIInChI=1S/C53H45F2N19O/c1-72(2)11-10-59-35-17-29(14-32(54)19-35)46-50-40(5-6-61-46)66-53(68-50)49-38-22-42(44-25-57-8-9-60-44)64-27-45(38)74(71-49)28-73(3)12-13-75-36-18-30(15-33(55)20-36)47-51-39(4-7-62-47)65-52(67-51)48-37-21-41(63-26-43(37)69-70-48)31-16-34(56)24-58-23-31/h4-9,14-27,59H,10-13,28,56H2,1-3H3,(H,65,67)(H,66,68)(H,69,70)
InChIKeyUEEKPSDOEGZIIM-UHFFFAOYSA-N
XLogP8.23
TPSA247.85 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001002.07
LogP ≤ 58.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Analyze N-[3-[2-[1-[[2-[3-[2-[5-(5-amino-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenoxy]ethyl-methylamino]methyl]-5-pyrazin-2-ylpyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine with MolForge

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Related Compounds

3-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-5-(pyridin-2-ylmethoxy)-1H-indazole
CID 137133154
3-[7-(3-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-5-pyridin-3-yl-1H-pyrazolo[4,3-b]pyridine
CID 137042194
2-[[5-[3-[4-(3-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine
CID 137054927
3-[7-(3-methoxyphenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-5-pyridin-3-yl-1H-pyrazolo[4,3-b]pyridine
CID 137110541
N-[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide
CID 137142996
3-[7-(3-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine
CID 137143002
N-[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]-6-[3-(2-piperazin-1-ylethoxy)phenyl]imidazo[1,2-b]pyridazin-8-amine
CID 71525359
6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[5-(4-ethoxy-3-fluoro-phenyl)-4-methyl-1H-imidazol-2-yl]-4-methyl-1-piperidyl]-7H-pyrrolo[2,3-d]pyrimidine
CID 118413865
4-[4-[5-[3-(difluoromethoxy)phenyl]-4-methyl-1H-imidazol-2-yl]-4-methyl-1-piperidyl]-6-[1-(difluoromethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 118413884
4-[5-[4-[4-[5-(3-(difluoromethoxy)phenyl]-4-methyl-1H-imidazol-2-yl]-4-methyl-1-piperidyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-pyridyl]morpholine
CID 118413994
6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[5-(3-methoxyphenyl)-4-methyl-1H-imidazol-2-yl]-4-methyl-1-piperidyl]-7H-pyrrolo[2,3-d]pyrimidine
CID 118414014
6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[5-(3-methoxyphenyl)-4-methyl-1H-imidazol-2-yl]-1-piperidyl]-7H-pyrrolo[2,3-d]pyrimidine
CID 118414052

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[1-[[2-[3-[2-[5-(5-amino-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenoxy]ethyl-methylamino]methyl]-5-pyrazin-2-ylpyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-[3-[2-[1-[[2-[3-[2-[5-(5-amino-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenoxy]ethyl-methylamino]methyl]-5-pyrazin-2-ylpyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine (CID 145034002) is N-[3-[2-[1-[[2-[3-[2-[5-(5-amino-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenoxy]ethyl-methylamino]methyl]-5-pyrazin-2-ylpyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-[3-[2-[1-[[2-[3-[2-[5-(5-amino-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenoxy]ethyl-methylamino]methyl]-5-pyrazin-2-ylpyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-[3-[2-[1-[[2-[3-[2-[5-(5-amino-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenoxy]ethyl-methylamino]methyl]-5-pyrazin-2-ylpyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine is CN(C)CCNc1cc(F)cc(-c2nccc3[nH]c(-c4nn(CN(C)CCOc5cc(F)cc(-c6nccc7[nH]c(-c8n[nH]c9cnc(-c%10cncc(N)c%10)cc89)nc67)c5)c5cnc(-c6cnccn6)cc45)nc23)c1.
What is the InChIKey of N-[3-[2-[1-[[2-[3-[2-[5-(5-amino-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenoxy]ethyl-methylamino]methyl]-5-pyrazin-2-ylpyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is UEEKPSDOEGZIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H45F2N19O/c1-72(2)11-10-59-35-17-29(14-32(54)19-35)46-50-40(5-6-61-46)66-53(68-50)49-38-22-42(44-25-57-8-9-60-44)64-27-45(38)74(71-49)28-73(3)12-13-75-36-18-30(15-33(55)20-36)47-51-39(4-7-62-47)65-52(67-51)48-37-21-41(63-26-43(37)69-70-48)31-16-34(56)24-58-23-31/h4-9,14-27,59H,10-13,28,56H2,1-3H3,(H,65,67)(H,66,68)(H,69,70).
What are the key properties of N-[3-[2-[1-[[2-[3-[2-[5-(5-amino-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenoxy]ethyl-methylamino]methyl]-5-pyrazin-2-ylpyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine?
N-[3-[2-[1-[[2-[3-[2-[5-(5-amino-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenoxy]ethyl-methylamino]methyl]-5-pyrazin-2-ylpyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 1002.07 g/mol, XLogP of 8.23, 16 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[1-[[2-[3-[2-[5-(5-amino-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenoxy]ethyl-methylamino]methyl]-5-pyrazin-2-ylpyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 145034002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).