4-[[1-[[4-[5-[1-[[6-amino-5-[3-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-5-[1-(trifluoromethyl)pyrazol-4-yl]imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]methyl]imidazol-4-yl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile

C64H55F3N24 — CID 177316882

About 4-[[1-[[4-[5-[1-[[6-amino-5-[3-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-5-[1-(trifluoromethyl)pyrazol-4-yl]imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]methyl]imidazol-4-yl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile

4-[[1-[[4-[5-[1-[[6-amino-5-[3-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-5-[1-(trifluoromethyl)pyrazol-4-yl]imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]methyl]imidazol-4-yl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile (PubChem CID 177316882) has the molecular formula C64H55F3N24 and a molecular weight of 1217.31 g/mol. Its IUPAC name is 4-[[1-[[4-[5-[1-[[6-amino-5-[3-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-5-[1-(trifluoromethyl)pyrazol-4-yl]imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]methyl]imidazol-4-yl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile.

Molecular Properties

• Compound Name: 4-[[1-[[4-[5-[1-[[6-amino-5-[3-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-5-[1-(trifluoromethyl)pyrazol-4-yl]imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]methyl]imidazol-4-yl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
• PubChem CID: 177316882
• Molecular Formula: C64H55F3N24
• Molecular Weight: 1217.31 g/mol
• Exact Mass: 1216.50
• IUPAC Name: 4-[[1-[[4-[5-[1-[[6-amino-5-[3-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-5-[1-(trifluoromethyl)pyrazol-4-yl]imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]methyl]imidazol-4-yl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
• SMILES: N#Cc1nccc(NC2CCN(Cc3ccc(-n4c(-c5cc(Cn6cnc(-c7ccc8nc(-c9cccnc9N)n(-c9ccc(CN%10CCC(Nc%11ccnc(C#N)n%11)CC%10)cc9)c8n7)c6)cnc5N)nc5ccc(-c6cnn(C(F)(F)F)c6)nc54)cc3)CC2)n1
• InChI: InChI=1S/C64H55F3N24/c65-64(66,67)89-36-42(32-77-89)49-11-13-51-62(80-49)91(46-9-5-40(6-10-46)34-87-26-19-44(20-27-87)79-55-16-23-73-57(30-69)85-55)61(83-51)48-28-41(31-75-59(48)71)35-88-37-53(76-38-88)50-12-14-52-63(81-50)90(60(82-52)47-2-1-21-74-58(47)70)45-7-3-39(4-8-45)33-86-24-17-43(18-25-86)78-54-15-22-72-56(29-68)84-54/h1-16,21-23,28,31-32,36-38,43-44H,17-20,24-27,33-35H2,(H2,70,74)(H2,71,75)(H,72,78,84)(H,73,79,85)
• InChIKey: HPMCKLSZQSDCCK-UHFFFAOYSA-N
• XLogP: 9.17
• TPSA: 304.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 16
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1217.31
LogP ≤ 5	9.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[4-[5-[1-[[6-amino-5-[3-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-5-[1-(trifluoromethyl)pyrazol-4-yl]imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]methyl]imidazol-4-yl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile?

The IUPAC name of 4-[[1-[[4-[5-[1-[[6-amino-5-[3-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-5-[1-(trifluoromethyl)pyrazol-4-yl]imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]methyl]imidazol-4-yl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile (CID 177316882) is 4-[[1-[[4-[5-[1-[[6-amino-5-[3-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-5-[1-(trifluoromethyl)pyrazol-4-yl]imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]methyl]imidazol-4-yl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile.

What is the SMILES notation for 4-[[1-[[4-[5-[1-[[6-amino-5-[3-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-5-[1-(trifluoromethyl)pyrazol-4-yl]imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]methyl]imidazol-4-yl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile?

The canonical SMILES for 4-[[1-[[4-[5-[1-[[6-amino-5-[3-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-5-[1-(trifluoromethyl)pyrazol-4-yl]imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]methyl]imidazol-4-yl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile is N#Cc1nccc(NC2CCN(Cc3ccc(-n4c(-c5cc(Cn6cnc(-c7ccc8nc(-c9cccnc9N)n(-c9ccc(CN%10CCC(Nc%11ccnc(C#N)n%11)CC%10)cc9)c8n7)c6)cnc5N)nc5ccc(-c6cnn(C(F)(F)F)c6)nc54)cc3)CC2)n1.

What is the InChIKey of 4-[[1-[[4-[5-[1-[[6-amino-5-[3-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-5-[1-(trifluoromethyl)pyrazol-4-yl]imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]methyl]imidazol-4-yl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile?

The InChIKey is HPMCKLSZQSDCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H55F3N24/c65-64(66,67)89-36-42(32-77-89)49-11-13-51-62(80-49)91(46-9-5-40(6-10-46)34-87-26-19-44(20-27-87)79-55-16-23-73-57(30-69)85-55)61(83-51)48-28-41(31-75-59(48)71)35-88-37-53(76-38-88)50-12-14-52-63(81-50)90(60(82-52)47-2-1-21-74-58(47)70)45-7-3-39(4-8-45)33-86-24-17-43(18-25-86)78-54-15-22-72-56(29-68)84-54/h1-16,21-23,28,31-32,36-38,43-44H,17-20,24-27,33-35H2,(H2,70,74)(H2,71,75)(H,72,78,84)(H,73,79,85).

What are the key properties of 4-[[1-[[4-[5-[1-[[6-amino-5-[3-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-5-[1-(trifluoromethyl)pyrazol-4-yl]imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]methyl]imidazol-4-yl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile?

4-[[1-[[4-[5-[1-[[6-amino-5-[3-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-5-[1-(trifluoromethyl)pyrazol-4-yl]imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]methyl]imidazol-4-yl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile has a molecular weight of 1217.31 g/mol, XLogP of 9.17, 16 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[[4-[5-[1-[[6-amino-5-[3-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-5-[1-(trifluoromethyl)pyrazol-4-yl]imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]methyl]imidazol-4-yl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile is sourced from PubChem (CID 177316882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).