5-methoxy-N-[5-[6-[[2-methoxyethyl(methyl)amino]methyl]-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-2-[4-[2-[1-[[2-[4-[[5-methoxy-2-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-3H-benzimidazol-5-yl]methyl]piperidin-4-yl]cyclopropyl]phenyl]pyrimidin-4-amine

C57H57F3N16O4 — CID 170620013

IUPAC5-methoxy-N-[5-[6-[[2-methoxyethyl(methyl)amino]methyl]-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-2-[4-[2-[1-[[2-[4-[[5-methoxy-2-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-3H-benzimidazol-5-yl]methyl]piperidin-4-yl]cyclopropyl]phenyl]pyrimidin-4-amine
SMILESCOCCN(C)Cc1ccc2nc(-c3[nH]ncc3Nc3nc(-c4ccc(C5CC5C5CCN(Cc6ccc7nc(-c8[nH]ncc8Nc8nc(-c9cccc(OC(F)(F)F)c9)ncc8OC)[nH]c7c6)CC5)cc4)ncc3OC)[nH]c2c1
InChIInChI=1S/C57H57F3N16O4/c1-75(20-21-77-2)30-32-8-14-41-43(22-32)67-55(65-41)49-45(26-63-73-49)69-53-47(78-3)28-61-51(71-53)36-12-10-34(11-13-36)39-25-40(39)35-16-18-76(19-17-35)31-33-9-15-42-44(23-33)68-56(66-42)50-46(27-64-74-50)70-54-48(79-4)29-62-52(72-54)37-6-5-7-38(24-37)80-57(58,59)60/h5-15,22-24,26-29,35,39-40H,16-21,25,30-31H2,1-4H3,(H,63,73)(H,64,74)(H,65,67)(H,66,68)(H,61,69,71)(H,62,70,72)
InChIKeyWWMAZJOSARBPNQ-UHFFFAOYSA-N
MW1087.18 g/mol
LogP10.63
Rot. Bonds20

About 5-methoxy-N-[5-[6-[[2-methoxyethyl(methyl)amino]methyl]-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-2-[4-[2-[1-[[2-[4-[[5-methoxy-2-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-3H-benzimidazol-5-yl]methyl]piperidin-4-yl]cyclopropyl]phenyl]pyrimidin-4-amine

5-methoxy-N-[5-[6-[[2-methoxyethyl(methyl)amino]methyl]-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-2-[4-[2-[1-[[2-[4-[[5-methoxy-2-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-3H-benzimidazol-5-yl]methyl]piperidin-4-yl]cyclopropyl]phenyl]pyrimidin-4-amine (PubChem CID 170620013) has the molecular formula C57H57F3N16O4 and a molecular weight of 1087.18 g/mol. Its IUPAC name is 5-methoxy-N-[5-[6-[[2-methoxyethyl(methyl)amino]methyl]-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-2-[4-[2-[1-[[2-[4-[[5-methoxy-2-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-3H-benzimidazol-5-yl]methyl]piperidin-4-yl]cyclopropyl]phenyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-methoxy-N-[5-[6-[[2-methoxyethyl(methyl)amino]methyl]-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-2-[4-[2-[1-[[2-[4-[[5-methoxy-2-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-3H-benzimidazol-5-yl]methyl]piperidin-4-yl]cyclopropyl]phenyl]pyrimidin-4-amine
PubChem CID170620013
Molecular FormulaC57H57F3N16O4
Molecular Weight1087.18 g/mol
Exact Mass1086.47
IUPAC Name5-methoxy-N-[5-[6-[[2-methoxyethyl(methyl)amino]methyl]-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-2-[4-[2-[1-[[2-[4-[[5-methoxy-2-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-3H-benzimidazol-5-yl]methyl]piperidin-4-yl]cyclopropyl]phenyl]pyrimidin-4-amine
SMILESCOCCN(C)Cc1ccc2nc(-c3[nH]ncc3Nc3nc(-c4ccc(C5CC5C5CCN(Cc6ccc7nc(-c8[nH]ncc8Nc8nc(-c9cccc(OC(F)(F)F)c9)ncc8OC)[nH]c7c6)CC5)cc4)ncc3OC)[nH]c2c1
InChIInChI=1S/C57H57F3N16O4/c1-75(20-21-77-2)30-32-8-14-41-43(22-32)67-55(65-41)49-45(26-63-73-49)69-53-47(78-3)28-61-51(71-53)36-12-10-34(11-13-36)39-25-40(39)35-16-18-76(19-17-35)31-33-9-15-42-44(23-33)68-56(66-42)50-46(27-64-74-50)70-54-48(79-4)29-62-52(72-54)37-6-5-7-38(24-37)80-57(58,59)60/h5-15,22-24,26-29,35,39-40H,16-21,25,30-31H2,1-4H3,(H,63,73)(H,64,74)(H,65,67)(H,66,68)(H,61,69,71)(H,62,70,72)
InChIKeyWWMAZJOSARBPNQ-UHFFFAOYSA-N
XLogP10.63
TPSA233.74 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001087.18
LogP ≤ 510.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Analyze 5-methoxy-N-[5-[6-[[2-methoxyethyl(methyl)amino]methyl]-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-2-[4-[2-[1-[[2-[4-[[5-methoxy-2-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-3H-benzimidazol-5-yl]methyl]piperidin-4-yl]cyclopropyl]phenyl]pyrimidin-4-amine with MolForge

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Related Compounds

4-[5-[2-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-3H-benzimidazol-5-yl]-2-pyridinyl]morpholine
CID 136387311
US10544143, Example 1067
CID 138687106
4-[2-[4-[2-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-3H-benzimidazol-5-yl]pyrazol-1-yl]ethyl]morpholine
CID 168276803
3-[4-(3-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-5-(5-methoxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridine
CID 137038935
3-[7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-5-(5-methoxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridine
CID 137042093
3-[7-(3-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-5-(5-methoxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridine
CID 137109858
3-[7-(3-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-5-(5-methoxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine
CID 137142989
US10544143, Example 135
CID 138686560
US10544143, Example 116
CID 138686584
US10544143, Example 107
CID 138686226
US10544143, Example 174
CID 138686640
US10544143, Example 208
CID 138686959

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-N-[5-[6-[[2-methoxyethyl(methyl)amino]methyl]-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-2-[4-[2-[1-[[2-[4-[[5-methoxy-2-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-3H-benzimidazol-5-yl]methyl]piperidin-4-yl]cyclopropyl]phenyl]pyrimidin-4-amine?
The IUPAC name of 5-methoxy-N-[5-[6-[[2-methoxyethyl(methyl)amino]methyl]-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-2-[4-[2-[1-[[2-[4-[[5-methoxy-2-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-3H-benzimidazol-5-yl]methyl]piperidin-4-yl]cyclopropyl]phenyl]pyrimidin-4-amine (CID 170620013) is 5-methoxy-N-[5-[6-[[2-methoxyethyl(methyl)amino]methyl]-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-2-[4-[2-[1-[[2-[4-[[5-methoxy-2-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-3H-benzimidazol-5-yl]methyl]piperidin-4-yl]cyclopropyl]phenyl]pyrimidin-4-amine.
What is the SMILES notation for 5-methoxy-N-[5-[6-[[2-methoxyethyl(methyl)amino]methyl]-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-2-[4-[2-[1-[[2-[4-[[5-methoxy-2-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-3H-benzimidazol-5-yl]methyl]piperidin-4-yl]cyclopropyl]phenyl]pyrimidin-4-amine?
The canonical SMILES for 5-methoxy-N-[5-[6-[[2-methoxyethyl(methyl)amino]methyl]-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-2-[4-[2-[1-[[2-[4-[[5-methoxy-2-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-3H-benzimidazol-5-yl]methyl]piperidin-4-yl]cyclopropyl]phenyl]pyrimidin-4-amine is COCCN(C)Cc1ccc2nc(-c3[nH]ncc3Nc3nc(-c4ccc(C5CC5C5CCN(Cc6ccc7nc(-c8[nH]ncc8Nc8nc(-c9cccc(OC(F)(F)F)c9)ncc8OC)[nH]c7c6)CC5)cc4)ncc3OC)[nH]c2c1.
What is the InChIKey of 5-methoxy-N-[5-[6-[[2-methoxyethyl(methyl)amino]methyl]-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-2-[4-[2-[1-[[2-[4-[[5-methoxy-2-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-3H-benzimidazol-5-yl]methyl]piperidin-4-yl]cyclopropyl]phenyl]pyrimidin-4-amine?
The InChIKey is WWMAZJOSARBPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H57F3N16O4/c1-75(20-21-77-2)30-32-8-14-41-43(22-32)67-55(65-41)49-45(26-63-73-49)69-53-47(78-3)28-61-51(71-53)36-12-10-34(11-13-36)39-25-40(39)35-16-18-76(19-17-35)31-33-9-15-42-44(23-33)68-56(66-42)50-46(27-64-74-50)70-54-48(79-4)29-62-52(72-54)37-6-5-7-38(24-37)80-57(58,59)60/h5-15,22-24,26-29,35,39-40H,16-21,25,30-31H2,1-4H3,(H,63,73)(H,64,74)(H,65,67)(H,66,68)(H,61,69,71)(H,62,70,72).
What are the key properties of 5-methoxy-N-[5-[6-[[2-methoxyethyl(methyl)amino]methyl]-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-2-[4-[2-[1-[[2-[4-[[5-methoxy-2-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-3H-benzimidazol-5-yl]methyl]piperidin-4-yl]cyclopropyl]phenyl]pyrimidin-4-amine?
5-methoxy-N-[5-[6-[[2-methoxyethyl(methyl)amino]methyl]-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-2-[4-[2-[1-[[2-[4-[[5-methoxy-2-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-3H-benzimidazol-5-yl]methyl]piperidin-4-yl]cyclopropyl]phenyl]pyrimidin-4-amine has a molecular weight of 1087.18 g/mol, XLogP of 10.63, 20 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-N-[5-[6-[[2-methoxyethyl(methyl)amino]methyl]-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-2-[4-[2-[1-[[2-[4-[[5-methoxy-2-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-3H-benzimidazol-5-yl]methyl]piperidin-4-yl]cyclopropyl]phenyl]pyrimidin-4-amine is sourced from PubChem (CID 170620013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).