5-chloro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(4-methylphenyl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(furan-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;5-fluoro-3-[5-fluoro-4-(furan-2-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[5-fluoro-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-phenylpyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine

C100H99Cl2F4N21O2 — CID 161436734

About 5-chloro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(4-methylphenyl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(furan-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;5-fluoro-3-[5-fluoro-4-(furan-2-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[5-fluoro-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-phenylpyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine

5-chloro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(4-methylphenyl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(furan-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;5-fluoro-3-[5-fluoro-4-(furan-2-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[5-fluoro-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-phenylpyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine (PubChem CID 161436734) has the molecular formula C100H99Cl2F4N21O2 and a molecular weight of 1773.93 g/mol. Its IUPAC name is 5-chloro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(4-methylphenyl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(furan-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;5-fluoro-3-[5-fluoro-4-(furan-2-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[5-fluoro-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-phenylpyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine.

Molecular Properties

• Compound Name: 5-chloro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(4-methylphenyl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(furan-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;5-fluoro-3-[5-fluoro-4-(furan-2-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[5-fluoro-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-phenylpyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine
• PubChem CID: 161436734
• Molecular Formula: C100H99Cl2F4N21O2
• Molecular Weight: 1773.93 g/mol
• Exact Mass: 1771.76
• IUPAC Name: 5-chloro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(4-methylphenyl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(furan-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;5-fluoro-3-[5-fluoro-4-(furan-2-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[5-fluoro-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-phenylpyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine
• SMILES: CC1C2CCC(CC2)C1Cc1nc(-c2[nH]nc3ncc(F)cc23)nc(-c2ccccc2)c1F.CC1C2CCC(CC2)C1Cc1nc(-c2[nH]nc3ncc(F)cc23)nc(-c2ccco2)c1F.CC1C2CCC(CC2)C1Nc1cc(-c2ccoc2)nc(-c2[nH]nc3ncc(Cl)cc23)n1.Cc1ccc(-c2cc(CC3C4CCC(CC4)C3C)nc(-c3[nH]nc4ncc(Cl)cc34)n2)cc1
• InChI: InChI=1S/C27H28ClN5.C26H25F2N5.C24H23F2N5O.C23H23ClN6O/c1-15-3-5-19(6-4-15)24-13-21(12-22-16(2)17-7-9-18(22)10-8-17)30-27(31-24)25-23-11-20(28)14-29-26(23)33-32-25;1-14-15-7-9-16(10-8-15)19(14)12-21-22(28)23(17-5-3-2-4-6-17)31-26(30-21)24-20-11-18(27)13-29-25(20)33-32-24;1-12-13-4-6-14(7-5-13)16(12)10-18-20(26)22(19-3-2-8-32-19)29-24(28-18)21-17-9-15(25)11-27-23(17)31-30-21;1-12-13-2-4-14(5-3-13)20(12)27-19-9-18(15-6-7-31-11-15)26-23(28-19)21-17-8-16(24)10-25-22(17)30-29-21/h3-6,11,13-14,16-18,22H,7-10,12H2,1-2H3,(H,29,32,33);2-6,11,13-16,19H,7-10,12H2,1H3,(H,29,32,33);2-3,8-9,11-14,16H,4-7,10H2,1H3,(H,27,30,31);6-14,20H,2-5H2,1H3,(H,25,29,30)(H,26,27,28)
• InChIKey: VYSZBJFBOZFYMF-UHFFFAOYSA-N
• XLogP: 23.77
• TPSA: 307.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1773.93
LogP ≤ 5	23.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(4-methylphenyl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(furan-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;5-fluoro-3-[5-fluoro-4-(furan-2-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[5-fluoro-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-phenylpyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine?

The IUPAC name of 5-chloro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(4-methylphenyl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(furan-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;5-fluoro-3-[5-fluoro-4-(furan-2-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[5-fluoro-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-phenylpyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine (CID 161436734) is 5-chloro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(4-methylphenyl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(furan-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;5-fluoro-3-[5-fluoro-4-(furan-2-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[5-fluoro-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-phenylpyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine.

What is the SMILES notation for 5-chloro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(4-methylphenyl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(furan-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;5-fluoro-3-[5-fluoro-4-(furan-2-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[5-fluoro-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-phenylpyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine?

The canonical SMILES for 5-chloro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(4-methylphenyl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(furan-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;5-fluoro-3-[5-fluoro-4-(furan-2-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[5-fluoro-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-phenylpyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine is CC1C2CCC(CC2)C1Cc1nc(-c2[nH]nc3ncc(F)cc23)nc(-c2ccccc2)c1F.CC1C2CCC(CC2)C1Cc1nc(-c2[nH]nc3ncc(F)cc23)nc(-c2ccco2)c1F.CC1C2CCC(CC2)C1Nc1cc(-c2ccoc2)nc(-c2[nH]nc3ncc(Cl)cc23)n1.Cc1ccc(-c2cc(CC3C4CCC(CC4)C3C)nc(-c3[nH]nc4ncc(Cl)cc34)n2)cc1.

What is the InChIKey of 5-chloro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(4-methylphenyl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(furan-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;5-fluoro-3-[5-fluoro-4-(furan-2-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[5-fluoro-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-phenylpyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine?

The InChIKey is VYSZBJFBOZFYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN5.C26H25F2N5.C24H23F2N5O.C23H23ClN6O/c1-15-3-5-19(6-4-15)24-13-21(12-22-16(2)17-7-9-18(22)10-8-17)30-27(31-24)25-23-11-20(28)14-29-26(23)33-32-25;1-14-15-7-9-16(10-8-15)19(14)12-21-22(28)23(17-5-3-2-4-6-17)31-26(30-21)24-20-11-18(27)13-29-25(20)33-32-24;1-12-13-4-6-14(7-5-13)16(12)10-18-20(26)22(19-3-2-8-32-19)29-24(28-18)21-17-9-15(25)11-27-23(17)31-30-21;1-12-13-2-4-14(5-3-13)20(12)27-19-9-18(15-6-7-31-11-15)26-23(28-19)21-17-8-16(24)10-25-22(17)30-29-21/h3-6,11,13-14,16-18,22H,7-10,12H2,1-2H3,(H,29,32,33);2-6,11,13-16,19H,7-10,12H2,1H3,(H,29,32,33);2-3,8-9,11-14,16H,4-7,10H2,1H3,(H,27,30,31);6-14,20H,2-5H2,1H3,(H,25,29,30)(H,26,27,28).

What are the key properties of 5-chloro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(4-methylphenyl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(furan-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;5-fluoro-3-[5-fluoro-4-(furan-2-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[5-fluoro-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-phenylpyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine?

5-chloro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(4-methylphenyl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(furan-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;5-fluoro-3-[5-fluoro-4-(furan-2-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[5-fluoro-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-phenylpyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine has a molecular weight of 1773.93 g/mol, XLogP of 23.77, 16 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(4-methylphenyl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(furan-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;5-fluoro-3-[5-fluoro-4-(furan-2-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[5-fluoro-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-phenylpyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 161436734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).