5-chloro-3-[4-(4,4-difluoropiperidin-1-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[5-fluoro-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[5-fluoro-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline

C109H122Cl4F6N26 — CID 162143966

About 5-chloro-3-[4-(4,4-difluoropiperidin-1-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[5-fluoro-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[5-fluoro-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline

5-chloro-3-[4-(4,4-difluoropiperidin-1-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[5-fluoro-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[5-fluoro-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline (PubChem CID 162143966) has the molecular formula C109H122Cl4F6N26 and a molecular weight of 2052.16 g/mol. Its IUPAC name is 5-chloro-3-[4-(4,4-difluoropiperidin-1-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[5-fluoro-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[5-fluoro-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

• Compound Name: 5-chloro-3-[4-(4,4-difluoropiperidin-1-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[5-fluoro-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[5-fluoro-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline
• PubChem CID: 162143966
• Molecular Formula: C109H122Cl4F6N26
• Molecular Weight: 2052.16 g/mol
• Exact Mass: 2048.90
• IUPAC Name: 5-chloro-3-[4-(4,4-difluoropiperidin-1-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[5-fluoro-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[5-fluoro-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline
• SMILES: CC1C2CCC(CC2)C1Cc1nc(-c2[nH]nc3ncc(Cl)cc23)nc(N2CCC(F)(F)CC2)c1F.CC1C2CCC(CC2)C1Cc1nc(-c2[nH]nc3ncc(Cl)cc23)nc(N2CCN(C)CC2)c1F.CC1C2CCC(CC2)C1Cc1nc(-c2[nH]nc3ncc(Cl)cc23)nc(N2CCN(c3ccccc3)CC2)c1F.CC1C2CCC(CC2)C1Cc1nc(-c2[nH]nc3ncc(Cl)cc23)nc(N2CCc3ccccc3C2)c1F
• InChI: InChI=1S/C30H33ClFN7.C29H30ClFN6.C25H28ClF3N6.C25H31ClFN7/c1-18-19-7-9-20(10-8-19)23(18)16-25-26(32)30(39-13-11-38(12-14-39)22-5-3-2-4-6-22)35-29(34-25)27-24-15-21(31)17-33-28(24)37-36-27;1-16-17-6-8-19(9-7-17)22(16)13-24-25(31)29(37-11-10-18-4-2-3-5-20(18)15-37)34-28(33-24)26-23-12-21(30)14-32-27(23)36-35-26;1-13-14-2-4-15(5-3-14)17(13)11-19-20(27)24(35-8-6-25(28,29)7-9-35)32-23(31-19)21-18-10-16(26)12-30-22(18)34-33-21;1-14-15-3-5-16(6-4-15)18(14)12-20-21(27)25(34-9-7-33(2)8-10-34)30-24(29-20)22-19-11-17(26)13-28-23(19)32-31-22/h2-6,15,17-20,23H,7-14,16H2,1H3,(H,33,36,37);2-5,12,14,16-17,19,22H,6-11,13,15H2,1H3,(H,32,35,36);10,12-15,17H,2-9,11H2,1H3,(H,30,33,34);11,13-16,18H,3-10,12H2,1-2H3,(H,28,31,32)
• InChIKey: ZKHLGGONURMZIG-UHFFFAOYSA-N
• XLogP: 23.17
• TPSA: 288.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 17
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2052.16
LogP ≤ 5	23.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[4-(4,4-difluoropiperidin-1-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[5-fluoro-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[5-fluoro-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline?

The IUPAC name of 5-chloro-3-[4-(4,4-difluoropiperidin-1-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[5-fluoro-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[5-fluoro-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline (CID 162143966) is 5-chloro-3-[4-(4,4-difluoropiperidin-1-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[5-fluoro-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[5-fluoro-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline.

What is the SMILES notation for 5-chloro-3-[4-(4,4-difluoropiperidin-1-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[5-fluoro-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[5-fluoro-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline?

The canonical SMILES for 5-chloro-3-[4-(4,4-difluoropiperidin-1-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[5-fluoro-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[5-fluoro-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline is CC1C2CCC(CC2)C1Cc1nc(-c2[nH]nc3ncc(Cl)cc23)nc(N2CCC(F)(F)CC2)c1F.CC1C2CCC(CC2)C1Cc1nc(-c2[nH]nc3ncc(Cl)cc23)nc(N2CCN(C)CC2)c1F.CC1C2CCC(CC2)C1Cc1nc(-c2[nH]nc3ncc(Cl)cc23)nc(N2CCN(c3ccccc3)CC2)c1F.CC1C2CCC(CC2)C1Cc1nc(-c2[nH]nc3ncc(Cl)cc23)nc(N2CCc3ccccc3C2)c1F.

What is the InChIKey of 5-chloro-3-[4-(4,4-difluoropiperidin-1-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[5-fluoro-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[5-fluoro-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline?

The InChIKey is ZKHLGGONURMZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClFN7.C29H30ClFN6.C25H28ClF3N6.C25H31ClFN7/c1-18-19-7-9-20(10-8-19)23(18)16-25-26(32)30(39-13-11-38(12-14-39)22-5-3-2-4-6-22)35-29(34-25)27-24-15-21(31)17-33-28(24)37-36-27;1-16-17-6-8-19(9-7-17)22(16)13-24-25(31)29(37-11-10-18-4-2-3-5-20(18)15-37)34-28(33-24)26-23-12-21(30)14-32-27(23)36-35-26;1-13-14-2-4-15(5-3-14)17(13)11-19-20(27)24(35-8-6-25(28,29)7-9-35)32-23(31-19)21-18-10-16(26)12-30-22(18)34-33-21;1-14-15-3-5-16(6-4-15)18(14)12-20-21(27)25(34-9-7-33(2)8-10-34)30-24(29-20)22-19-11-17(26)13-28-23(19)32-31-22/h2-6,15,17-20,23H,7-14,16H2,1H3,(H,33,36,37);2-5,12,14,16-17,19,22H,6-11,13,15H2,1H3,(H,32,35,36);10,12-15,17H,2-9,11H2,1H3,(H,30,33,34);11,13-16,18H,3-10,12H2,1-2H3,(H,28,31,32).

What are the key properties of 5-chloro-3-[4-(4,4-difluoropiperidin-1-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[5-fluoro-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[5-fluoro-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline?

5-chloro-3-[4-(4,4-difluoropiperidin-1-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[5-fluoro-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[5-fluoro-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 2052.16 g/mol, XLogP of 23.17, 17 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-3-[4-(4,4-difluoropiperidin-1-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[5-fluoro-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[5-fluoro-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 162143966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).