tert-butyl 5-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;3-[5-(2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine;1-[(2-fluorophenyl)methyl]-3-[5-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-2-yl]pyrazolo[5,4-b]pyridine

C72H70F3N21O2 — CID 158711213

About tert-butyl 5-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;3-[5-(2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine;1-[(2-fluorophenyl)methyl]-3-[5-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-2-yl]pyrazolo[5,4-b]pyridine

tert-butyl 5-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;3-[5-(2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine;1-[(2-fluorophenyl)methyl]-3-[5-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-2-yl]pyrazolo[5,4-b]pyridine (PubChem CID 158711213) has the molecular formula C72H70F3N21O2 and a molecular weight of 1318.49 g/mol. Its IUPAC name is tert-butyl 5-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;3-[5-(2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine;1-[(2-fluorophenyl)methyl]-3-[5-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-2-yl]pyrazolo[5,4-b]pyridine.

Molecular Properties

• Compound Name: tert-butyl 5-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;3-[5-(2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine;1-[(2-fluorophenyl)methyl]-3-[5-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-2-yl]pyrazolo[5,4-b]pyridine
• PubChem CID: 158711213
• Molecular Formula: C72H70F3N21O2
• Molecular Weight: 1318.49 g/mol
• Exact Mass: 1317.60
• IUPAC Name: tert-butyl 5-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;3-[5-(2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine;1-[(2-fluorophenyl)methyl]-3-[5-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-2-yl]pyrazolo[5,4-b]pyridine
• SMILES: CC(C)(C)OC(=O)N1CC2CC1CN2c1cnc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1.CN1CC2CC1CN2c1cnc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1.Fc1ccccc1Cn1nc(-c2ncc(N3CC4CC3CN4)cn2)c2cccnc21
• InChI: InChI=1S/C27H28FN7O2.C23H22FN7.C22H20FN7/c1-27(2,3)37-26(36)34-16-18-11-19(34)15-33(18)20-12-30-24(31-13-20)23-21-8-6-10-29-25(21)35(32-23)14-17-7-4-5-9-22(17)28;1-29-13-17-9-16(29)14-30(17)18-10-26-22(27-11-18)21-19-6-4-8-25-23(19)31(28-21)12-15-5-2-3-7-20(15)24;23-19-6-2-1-4-14(19)12-30-22-18(5-3-7-24-22)20(28-30)21-26-10-17(11-27-21)29-13-15-8-16(29)9-25-15/h4-10,12-13,18-19H,11,14-16H2,1-3H3;2-8,10-11,16-17H,9,12-14H2,1H3;1-7,10-11,15-16,25H,8-9,12-13H2
• InChIKey: IISYSGSWZWMMRA-UHFFFAOYSA-N
• XLogP: 9.87
• TPSA: 224.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 22
• Rotatable Bonds: 12
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1318.49
LogP ≤ 5	9.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;3-[5-(2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine;1-[(2-fluorophenyl)methyl]-3-[5-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-2-yl]pyrazolo[5,4-b]pyridine?

The IUPAC name of tert-butyl 5-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;3-[5-(2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine;1-[(2-fluorophenyl)methyl]-3-[5-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-2-yl]pyrazolo[5,4-b]pyridine (CID 158711213) is tert-butyl 5-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;3-[5-(2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine;1-[(2-fluorophenyl)methyl]-3-[5-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-2-yl]pyrazolo[5,4-b]pyridine.

What is the SMILES notation for tert-butyl 5-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;3-[5-(2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine;1-[(2-fluorophenyl)methyl]-3-[5-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-2-yl]pyrazolo[5,4-b]pyridine?

The canonical SMILES for tert-butyl 5-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;3-[5-(2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine;1-[(2-fluorophenyl)methyl]-3-[5-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-2-yl]pyrazolo[5,4-b]pyridine is CC(C)(C)OC(=O)N1CC2CC1CN2c1cnc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1.CN1CC2CC1CN2c1cnc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1.Fc1ccccc1Cn1nc(-c2ncc(N3CC4CC3CN4)cn2)c2cccnc21.

What is the InChIKey of tert-butyl 5-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;3-[5-(2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine;1-[(2-fluorophenyl)methyl]-3-[5-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-2-yl]pyrazolo[5,4-b]pyridine?

The InChIKey is IISYSGSWZWMMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN7O2.C23H22FN7.C22H20FN7/c1-27(2,3)37-26(36)34-16-18-11-19(34)15-33(18)20-12-30-24(31-13-20)23-21-8-6-10-29-25(21)35(32-23)14-17-7-4-5-9-22(17)28;1-29-13-17-9-16(29)14-30(17)18-10-26-22(27-11-18)21-19-6-4-8-25-23(19)31(28-21)12-15-5-2-3-7-20(15)24;23-19-6-2-1-4-14(19)12-30-22-18(5-3-7-24-22)20(28-30)21-26-10-17(11-27-21)29-13-15-8-16(29)9-25-15/h4-10,12-13,18-19H,11,14-16H2,1-3H3;2-8,10-11,16-17H,9,12-14H2,1H3;1-7,10-11,15-16,25H,8-9,12-13H2.

What are the key properties of tert-butyl 5-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;3-[5-(2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine;1-[(2-fluorophenyl)methyl]-3-[5-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-2-yl]pyrazolo[5,4-b]pyridine?

tert-butyl 5-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;3-[5-(2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine;1-[(2-fluorophenyl)methyl]-3-[5-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-2-yl]pyrazolo[5,4-b]pyridine has a molecular weight of 1318.49 g/mol, XLogP of 9.87, 12 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;3-[5-(2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine;1-[(2-fluorophenyl)methyl]-3-[5-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-2-yl]pyrazolo[5,4-b]pyridine is sourced from PubChem (CID 158711213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).