N,N'-dimethyl-N'-[[3-[3-[2-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-3-[3-[[5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-3-[3-pyridin-3-yloxy-5-(trifluoromethyl)phenyl]pyrazol-1-yl]-2-pyridinyl]oxy]-5-(trifluoromethyl)phenyl]pyrazol-1-yl]pyrimidin-5-yl]oxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine

C59H61F9N16O3 — CID 137145504

IUPACN,N'-dimethyl-N'-[[3-[3-[2-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-3-[3-[[5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-3-[3-pyridin-3-yloxy-5-(trifluoromethyl)phenyl]pyrazol-1-yl]-2-pyridinyl]oxy]-5-(trifluoromethyl)phenyl]pyrazol-1-yl]pyrimidin-5-yl]oxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine
SMILESCNCCN(C)Cc1c[nH]nc1-c1cc(Oc2cnc(-n3cc(CN(C)CCNC)c(-c4cc(Oc5ccc(-n6cc(CN(C)CCNC)c(-c7cc(Oc8cccnc8)cc(C(F)(F)F)c7)n6)cn5)cc(C(F)(F)F)c4)n3)nc2)cc(C(F)(F)F)c1
InChIInChI=1S/C59H61F9N16O3/c1-69-12-15-80(4)32-40-27-76-77-53(40)37-18-43(57(60,61)62)25-49(21-37)86-51-30-74-56(75-31-51)84-36-42(34-82(6)17-14-71-3)55(79-84)39-20-45(59(66,67)68)26-50(23-39)87-52-10-9-46(28-73-52)83-35-41(33-81(5)16-13-70-2)54(78-83)38-19-44(58(63,64)65)24-48(22-38)85-47-8-7-11-72-29-47/h7-11,18-31,35-36,69-71H,12-17,32-34H2,1-6H3,(H,76,77)
InChIKeyDRAFYGCHSDXMFZ-UHFFFAOYSA-N
MW1213.23 g/mol
LogP10.75
Rot. Bonds26

About N,N'-dimethyl-N'-[[3-[3-[2-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-3-[3-[[5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-3-[3-pyridin-3-yloxy-5-(trifluoromethyl)phenyl]pyrazol-1-yl]-2-pyridinyl]oxy]-5-(trifluoromethyl)phenyl]pyrazol-1-yl]pyrimidin-5-yl]oxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine

N,N'-dimethyl-N'-[[3-[3-[2-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-3-[3-[[5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-3-[3-pyridin-3-yloxy-5-(trifluoromethyl)phenyl]pyrazol-1-yl]-2-pyridinyl]oxy]-5-(trifluoromethyl)phenyl]pyrazol-1-yl]pyrimidin-5-yl]oxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine (PubChem CID 137145504) has the molecular formula C59H61F9N16O3 and a molecular weight of 1213.23 g/mol. Its IUPAC name is N,N'-dimethyl-N'-[[3-[3-[2-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-3-[3-[[5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-3-[3-pyridin-3-yloxy-5-(trifluoromethyl)phenyl]pyrazol-1-yl]-2-pyridinyl]oxy]-5-(trifluoromethyl)phenyl]pyrazol-1-yl]pyrimidin-5-yl]oxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN,N'-dimethyl-N'-[[3-[3-[2-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-3-[3-[[5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-3-[3-pyridin-3-yloxy-5-(trifluoromethyl)phenyl]pyrazol-1-yl]-2-pyridinyl]oxy]-5-(trifluoromethyl)phenyl]pyrazol-1-yl]pyrimidin-5-yl]oxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine
PubChem CID137145504
Molecular FormulaC59H61F9N16O3
Molecular Weight1213.23 g/mol
Exact Mass1212.50
IUPAC NameN,N'-dimethyl-N'-[[3-[3-[2-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-3-[3-[[5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-3-[3-pyridin-3-yloxy-5-(trifluoromethyl)phenyl]pyrazol-1-yl]-2-pyridinyl]oxy]-5-(trifluoromethyl)phenyl]pyrazol-1-yl]pyrimidin-5-yl]oxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine
SMILESCNCCN(C)Cc1c[nH]nc1-c1cc(Oc2cnc(-n3cc(CN(C)CCNC)c(-c4cc(Oc5ccc(-n6cc(CN(C)CCNC)c(-c7cc(Oc8cccnc8)cc(C(F)(F)F)c7)n6)cn5)cc(C(F)(F)F)c4)n3)nc2)cc(C(F)(F)F)c1
InChIInChI=1S/C59H61F9N16O3/c1-69-12-15-80(4)32-40-27-76-77-53(40)37-18-43(57(60,61)62)25-49(21-37)86-51-30-74-56(75-31-51)84-36-42(34-82(6)17-14-71-3)55(79-84)39-20-45(59(66,67)68)26-50(23-39)87-52-10-9-46(28-73-52)83-35-41(33-81(5)16-13-70-2)54(78-83)38-19-44(58(63,64)65)24-48(22-38)85-47-8-7-11-72-29-47/h7-11,18-31,35-36,69-71H,12-17,32-34H2,1-6H3,(H,76,77)
InChIKeyDRAFYGCHSDXMFZ-UHFFFAOYSA-N
XLogP10.75
TPSA189.38 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds26
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001213.23
LogP ≤ 510.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Analyze N,N'-dimethyl-N'-[[3-[3-[2-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-3-[3-[[5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-3-[3-pyridin-3-yloxy-5-(trifluoromethyl)phenyl]pyrazol-1-yl]-2-pyridinyl]oxy]-5-(trifluoromethyl)phenyl]pyrazol-1-yl]pyrimidin-5-yl]oxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine with MolForge

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Related Compounds

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
1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-pyrrolidin-1-ylphenyl)urea;1-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]urea
CID 87164377
1-[2-fluoro-N-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]anilino]-1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-pyrrolidin-1-ylphenyl)urea
CID 87164378
N,N'-dimethyl-N'-[[5-[3-pyrimidin-5-yloxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine
CID 117615944
N-ethyl-2-[4-[[4-(4-ethylphenyl)-1-[[4-[[4-[4-[2-[4-[[4-(3-fluoro-4-propoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]morpholin-3-yl]-6-[3-fluoro-4-(3,3,3-trifluoropropoxy)phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-5-methylpyrimidin-1-ium-2-yl]amino]pyrazol-1-yl]acetamide
CID 123292907
7-(3-fluoro-5-methoxyphenyl)-2-[5-(5-methoxy-3-pyridinyl)-1H-pyrazolo[4,5-b]pyridin-7-yl]-3H-imidazo[4,5-c]pyridine
CID 126521312
4-(4-fluorophenyl)-2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridine
CID 136936763
4-(2-fluorophenyl)-2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridine
CID 136936780
N-[3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
CID 136937020
N-[3-fluoro-5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine
CID 136937024
N-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine
CID 136937025
N-[3-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
CID 136937028

Frequently Asked Questions

What is the IUPAC name of N,N'-dimethyl-N'-[[3-[3-[2-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-3-[3-[[5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-3-[3-pyridin-3-yloxy-5-(trifluoromethyl)phenyl]pyrazol-1-yl]-2-pyridinyl]oxy]-5-(trifluoromethyl)phenyl]pyrazol-1-yl]pyrimidin-5-yl]oxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine?
The IUPAC name of N,N'-dimethyl-N'-[[3-[3-[2-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-3-[3-[[5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-3-[3-pyridin-3-yloxy-5-(trifluoromethyl)phenyl]pyrazol-1-yl]-2-pyridinyl]oxy]-5-(trifluoromethyl)phenyl]pyrazol-1-yl]pyrimidin-5-yl]oxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine (CID 137145504) is N,N'-dimethyl-N'-[[3-[3-[2-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-3-[3-[[5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-3-[3-pyridin-3-yloxy-5-(trifluoromethyl)phenyl]pyrazol-1-yl]-2-pyridinyl]oxy]-5-(trifluoromethyl)phenyl]pyrazol-1-yl]pyrimidin-5-yl]oxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine.
What is the SMILES notation for N,N'-dimethyl-N'-[[3-[3-[2-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-3-[3-[[5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-3-[3-pyridin-3-yloxy-5-(trifluoromethyl)phenyl]pyrazol-1-yl]-2-pyridinyl]oxy]-5-(trifluoromethyl)phenyl]pyrazol-1-yl]pyrimidin-5-yl]oxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine?
The canonical SMILES for N,N'-dimethyl-N'-[[3-[3-[2-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-3-[3-[[5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-3-[3-pyridin-3-yloxy-5-(trifluoromethyl)phenyl]pyrazol-1-yl]-2-pyridinyl]oxy]-5-(trifluoromethyl)phenyl]pyrazol-1-yl]pyrimidin-5-yl]oxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine is CNCCN(C)Cc1c[nH]nc1-c1cc(Oc2cnc(-n3cc(CN(C)CCNC)c(-c4cc(Oc5ccc(-n6cc(CN(C)CCNC)c(-c7cc(Oc8cccnc8)cc(C(F)(F)F)c7)n6)cn5)cc(C(F)(F)F)c4)n3)nc2)cc(C(F)(F)F)c1.
What is the InChIKey of N,N'-dimethyl-N'-[[3-[3-[2-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-3-[3-[[5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-3-[3-pyridin-3-yloxy-5-(trifluoromethyl)phenyl]pyrazol-1-yl]-2-pyridinyl]oxy]-5-(trifluoromethyl)phenyl]pyrazol-1-yl]pyrimidin-5-yl]oxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine?
The InChIKey is DRAFYGCHSDXMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H61F9N16O3/c1-69-12-15-80(4)32-40-27-76-77-53(40)37-18-43(57(60,61)62)25-49(21-37)86-51-30-74-56(75-31-51)84-36-42(34-82(6)17-14-71-3)55(79-84)39-20-45(59(66,67)68)26-50(23-39)87-52-10-9-46(28-73-52)83-35-41(33-81(5)16-13-70-2)54(78-83)38-19-44(58(63,64)65)24-48(22-38)85-47-8-7-11-72-29-47/h7-11,18-31,35-36,69-71H,12-17,32-34H2,1-6H3,(H,76,77).
What are the key properties of N,N'-dimethyl-N'-[[3-[3-[2-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-3-[3-[[5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-3-[3-pyridin-3-yloxy-5-(trifluoromethyl)phenyl]pyrazol-1-yl]-2-pyridinyl]oxy]-5-(trifluoromethyl)phenyl]pyrazol-1-yl]pyrimidin-5-yl]oxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine?
N,N'-dimethyl-N'-[[3-[3-[2-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-3-[3-[[5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-3-[3-pyridin-3-yloxy-5-(trifluoromethyl)phenyl]pyrazol-1-yl]-2-pyridinyl]oxy]-5-(trifluoromethyl)phenyl]pyrazol-1-yl]pyrimidin-5-yl]oxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine has a molecular weight of 1213.23 g/mol, XLogP of 10.75, 26 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-dimethyl-N'-[[3-[3-[2-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-3-[3-[[5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-3-[3-pyridin-3-yloxy-5-(trifluoromethyl)phenyl]pyrazol-1-yl]-2-pyridinyl]oxy]-5-(trifluoromethyl)phenyl]pyrazol-1-yl]pyrimidin-5-yl]oxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 137145504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).