1-[2-[4-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylamino]-2,3-dihydropyrazolo[4,3-c]pyridin-1-yl]methyl]phenyl]-1-[4-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]-1-(2-oxopiperidin-1-yl)ethyl]piperidin-2-one

C53H61N15O2 — CID 118499842

About 1-[2-[4-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylamino]-2,3-dihydropyrazolo[4,3-c]pyridin-1-yl]methyl]phenyl]-1-[4-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]-1-(2-oxopiperidin-1-yl)ethyl]piperidin-2-one

1-[2-[4-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylamino]-2,3-dihydropyrazolo[4,3-c]pyridin-1-yl]methyl]phenyl]-1-[4-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]-1-(2-oxopiperidin-1-yl)ethyl]piperidin-2-one (PubChem CID 118499842) has the molecular formula C53H61N15O2 and a molecular weight of 940.17 g/mol. Its IUPAC name is 1-[2-[4-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylamino]-2,3-dihydropyrazolo[4,3-c]pyridin-1-yl]methyl]phenyl]-1-[4-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]-1-(2-oxopiperidin-1-yl)ethyl]piperidin-2-one.

Molecular Properties

• Compound Name: 1-[2-[4-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylamino]-2,3-dihydropyrazolo[4,3-c]pyridin-1-yl]methyl]phenyl]-1-[4-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]-1-(2-oxopiperidin-1-yl)ethyl]piperidin-2-one
• PubChem CID: 118499842
• Molecular Formula: C53H61N15O2
• Molecular Weight: 940.17 g/mol
• Exact Mass: 939.51
• IUPAC Name: 1-[2-[4-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylamino]-2,3-dihydropyrazolo[4,3-c]pyridin-1-yl]methyl]phenyl]-1-[4-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]-1-(2-oxopiperidin-1-yl)ethyl]piperidin-2-one
• SMILES: Cc1cc(N)nc(C)c1CNc1nccc2c1CNN2Cc1ccc(CC(c2ccc(Cn3cc4c(NCc5c(C)cc(N)nc5C)ncnc4n3)cc2)(N2CCCCC2=O)N2CCCCC2=O)cc1
• InChI: InChI=1S/C53H61N15O2/c1-33-23-46(54)62-35(3)41(33)26-57-50-43-28-61-68(45(43)19-20-56-50)30-39-13-11-37(12-14-39)25-53(66-21-7-5-9-48(66)69,67-22-8-6-10-49(67)70)40-17-15-38(16-18-40)29-65-31-44-51(59-32-60-52(44)64-65)58-27-42-34(2)24-47(55)63-36(42)4/h11-20,23-24,31-32,61H,5-10,21-22,25-30H2,1-4H3,(H2,54,62)(H2,55,63)(H,56,57)(H,58,59,60,64)
• InChIKey: GOMCBRJEDMLKMY-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 214.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	940.17
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylamino]-2,3-dihydropyrazolo[4,3-c]pyridin-1-yl]methyl]phenyl]-1-[4-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]-1-(2-oxopiperidin-1-yl)ethyl]piperidin-2-one?

The IUPAC name of 1-[2-[4-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylamino]-2,3-dihydropyrazolo[4,3-c]pyridin-1-yl]methyl]phenyl]-1-[4-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]-1-(2-oxopiperidin-1-yl)ethyl]piperidin-2-one (CID 118499842) is 1-[2-[4-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylamino]-2,3-dihydropyrazolo[4,3-c]pyridin-1-yl]methyl]phenyl]-1-[4-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]-1-(2-oxopiperidin-1-yl)ethyl]piperidin-2-one.

What is the SMILES notation for 1-[2-[4-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylamino]-2,3-dihydropyrazolo[4,3-c]pyridin-1-yl]methyl]phenyl]-1-[4-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]-1-(2-oxopiperidin-1-yl)ethyl]piperidin-2-one?

The canonical SMILES for 1-[2-[4-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylamino]-2,3-dihydropyrazolo[4,3-c]pyridin-1-yl]methyl]phenyl]-1-[4-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]-1-(2-oxopiperidin-1-yl)ethyl]piperidin-2-one is Cc1cc(N)nc(C)c1CNc1nccc2c1CNN2Cc1ccc(CC(c2ccc(Cn3cc4c(NCc5c(C)cc(N)nc5C)ncnc4n3)cc2)(N2CCCCC2=O)N2CCCCC2=O)cc1.

What is the InChIKey of 1-[2-[4-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylamino]-2,3-dihydropyrazolo[4,3-c]pyridin-1-yl]methyl]phenyl]-1-[4-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]-1-(2-oxopiperidin-1-yl)ethyl]piperidin-2-one?

The InChIKey is GOMCBRJEDMLKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H61N15O2/c1-33-23-46(54)62-35(3)41(33)26-57-50-43-28-61-68(45(43)19-20-56-50)30-39-13-11-37(12-14-39)25-53(66-21-7-5-9-48(66)69,67-22-8-6-10-49(67)70)40-17-15-38(16-18-40)29-65-31-44-51(59-32-60-52(44)64-65)58-27-42-34(2)24-47(55)63-36(42)4/h11-20,23-24,31-32,61H,5-10,21-22,25-30H2,1-4H3,(H2,54,62)(H2,55,63)(H,56,57)(H,58,59,60,64).

What are the key properties of 1-[2-[4-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylamino]-2,3-dihydropyrazolo[4,3-c]pyridin-1-yl]methyl]phenyl]-1-[4-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]-1-(2-oxopiperidin-1-yl)ethyl]piperidin-2-one?

1-[2-[4-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylamino]-2,3-dihydropyrazolo[4,3-c]pyridin-1-yl]methyl]phenyl]-1-[4-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]-1-(2-oxopiperidin-1-yl)ethyl]piperidin-2-one has a molecular weight of 940.17 g/mol, XLogP of 7.13, 15 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylamino]-2,3-dihydropyrazolo[4,3-c]pyridin-1-yl]methyl]phenyl]-1-[4-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]-1-(2-oxopiperidin-1-yl)ethyl]piperidin-2-one is sourced from PubChem (CID 118499842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).