5-chloro-3-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-6-(furan-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-phenylpyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine;3-[4-(5-cyclopropylfuran-2-yl)-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridine

C99H106Cl3FN22O2 — CID 157140928

About 5-chloro-3-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-6-(furan-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-phenylpyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine;3-[4-(5-cyclopropylfuran-2-yl)-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridine

5-chloro-3-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-6-(furan-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-phenylpyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine;3-[4-(5-cyclopropylfuran-2-yl)-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridine (PubChem CID 157140928) has the molecular formula C99H106Cl3FN22O2 and a molecular weight of 1761.45 g/mol. Its IUPAC name is 5-chloro-3-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-6-(furan-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-phenylpyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine;3-[4-(5-cyclopropylfuran-2-yl)-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridine.

Molecular Properties

• Compound Name: 5-chloro-3-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-6-(furan-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-phenylpyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine;3-[4-(5-cyclopropylfuran-2-yl)-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridine
• PubChem CID: 157140928
• Molecular Formula: C99H106Cl3FN22O2
• Molecular Weight: 1761.45 g/mol
• Exact Mass: 1758.79
• IUPAC Name: 5-chloro-3-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-6-(furan-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-phenylpyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine;3-[4-(5-cyclopropylfuran-2-yl)-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridine
• SMILES: CC(C)n1ccc2c(N[C@H]3C4CCC(CC4)[C@@H]3C)nc(-c3[nH]nc4ncc(Cl)cc34)nc21.CC[C@@H](Cc1cc(-c2ccco2)nc(-c2[nH]nc3ncc(Cl)cc23)n1)C(C)(C)C.C[C@H]1C2CCC(CC2)[C@@H]1Cc1cc(-c2ccc(C3CC3)o2)nc(-c2[nH]nc3ncc(F)cc23)n1.C[C@H]1C2CCC(CC2)[C@@H]1Cc1cc(-c2ccccc2)nc(-c2[nH]nc3ncc(Cl)cc23)n1
• InChI: InChI=1S/C27H28FN5O.C26H26ClN5.C24H28ClN7.C22H24ClN5O/c1-14-15-2-4-16(5-3-15)20(14)11-19-12-22(24-9-8-23(34-24)17-6-7-17)31-27(30-19)25-21-10-18(28)13-29-26(21)33-32-25;1-15-16-7-9-17(10-8-16)21(15)12-20-13-23(18-5-3-2-4-6-18)30-26(29-20)24-22-11-19(27)14-28-25(22)32-31-24;1-12(2)32-9-8-17-22(27-19-13(3)14-4-6-15(19)7-5-14)28-23(29-24(17)32)20-18-10-16(25)11-26-21(18)31-30-20;1-5-13(22(2,3)4)9-15-11-17(18-7-6-8-29-18)26-21(25-15)19-16-10-14(23)12-24-20(16)28-27-19/h8-10,12-17,20H,2-7,11H2,1H3,(H,29,32,33);2-6,11,13-17,21H,7-10,12H2,1H3,(H,28,31,32);8-15,19H,4-7H2,1-3H3,(H,26,30,31)(H,27,28,29);6-8,10-13H,5,9H2,1-4H3,(H,24,27,28)/t14-,15?,16?,20+;15-,16?,17?,21+;13-,14?,15?,19+;13-/m0000/s1
• InChIKey: AKEGKWPHOHCPSK-BUSVRBGLSA-N
• XLogP: 24.44
• TPSA: 312.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 18
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1761.45
LogP ≤ 5	24.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-6-(furan-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-phenylpyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine;3-[4-(5-cyclopropylfuran-2-yl)-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridine?

The IUPAC name of 5-chloro-3-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-6-(furan-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-phenylpyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine;3-[4-(5-cyclopropylfuran-2-yl)-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridine (CID 157140928) is 5-chloro-3-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-6-(furan-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-phenylpyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine;3-[4-(5-cyclopropylfuran-2-yl)-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridine.

What is the SMILES notation for 5-chloro-3-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-6-(furan-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-phenylpyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine;3-[4-(5-cyclopropylfuran-2-yl)-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridine?

The canonical SMILES for 5-chloro-3-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-6-(furan-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-phenylpyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine;3-[4-(5-cyclopropylfuran-2-yl)-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridine is CC(C)n1ccc2c(N[C@H]3C4CCC(CC4)[C@@H]3C)nc(-c3[nH]nc4ncc(Cl)cc34)nc21.CC[C@@H](Cc1cc(-c2ccco2)nc(-c2[nH]nc3ncc(Cl)cc23)n1)C(C)(C)C.C[C@H]1C2CCC(CC2)[C@@H]1Cc1cc(-c2ccc(C3CC3)o2)nc(-c2[nH]nc3ncc(F)cc23)n1.C[C@H]1C2CCC(CC2)[C@@H]1Cc1cc(-c2ccccc2)nc(-c2[nH]nc3ncc(Cl)cc23)n1.

What is the InChIKey of 5-chloro-3-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-6-(furan-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-phenylpyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine;3-[4-(5-cyclopropylfuran-2-yl)-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridine?

The InChIKey is AKEGKWPHOHCPSK-BUSVRBGLSA-N. The full InChI is InChI=1S/C27H28FN5O.C26H26ClN5.C24H28ClN7.C22H24ClN5O/c1-14-15-2-4-16(5-3-15)20(14)11-19-12-22(24-9-8-23(34-24)17-6-7-17)31-27(30-19)25-21-10-18(28)13-29-26(21)33-32-25;1-15-16-7-9-17(10-8-16)21(15)12-20-13-23(18-5-3-2-4-6-18)30-26(29-20)24-22-11-19(27)14-28-25(22)32-31-24;1-12(2)32-9-8-17-22(27-19-13(3)14-4-6-15(19)7-5-14)28-23(29-24(17)32)20-18-10-16(25)11-26-21(18)31-30-20;1-5-13(22(2,3)4)9-15-11-17(18-7-6-8-29-18)26-21(25-15)19-16-10-14(23)12-24-20(16)28-27-19/h8-10,12-17,20H,2-7,11H2,1H3,(H,29,32,33);2-6,11,13-17,21H,7-10,12H2,1H3,(H,28,31,32);8-15,19H,4-7H2,1-3H3,(H,26,30,31)(H,27,28,29);6-8,10-13H,5,9H2,1-4H3,(H,24,27,28)/t14-,15?,16?,20+;15-,16?,17?,21+;13-,14?,15?,19+;13-/m0000/s1.

What are the key properties of 5-chloro-3-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-6-(furan-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-phenylpyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine;3-[4-(5-cyclopropylfuran-2-yl)-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridine?

5-chloro-3-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-6-(furan-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-phenylpyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine;3-[4-(5-cyclopropylfuran-2-yl)-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridine has a molecular weight of 1761.45 g/mol, XLogP of 24.44, 18 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-3-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-6-(furan-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-phenylpyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine;3-[4-(5-cyclopropylfuran-2-yl)-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 157140928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).