5-fluoro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-(5-phenylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]thieno[2,3-d]pyrimidin-4-amine;2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-methyl-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrrolo[2,3-d]pyrimidine

C99H103F4N23OS — CID 161012562

About 5-fluoro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-(5-phenylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]thieno[2,3-d]pyrimidin-4-amine;2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-methyl-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrrolo[2,3-d]pyrimidine

5-fluoro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-(5-phenylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]thieno[2,3-d]pyrimidin-4-amine;2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-methyl-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrrolo[2,3-d]pyrimidine (PubChem CID 161012562) has the molecular formula C99H103F4N23OS and a molecular weight of 1739.13 g/mol. Its IUPAC name is 5-fluoro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-(5-phenylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]thieno[2,3-d]pyrimidin-4-amine;2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-methyl-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrrolo[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 5-fluoro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-(5-phenylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]thieno[2,3-d]pyrimidin-4-amine;2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-methyl-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrrolo[2,3-d]pyrimidine
• PubChem CID: 161012562
• Molecular Formula: C99H103F4N23OS
• Molecular Weight: 1739.13 g/mol
• Exact Mass: 1737.84
• IUPAC Name: 5-fluoro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-(5-phenylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]thieno[2,3-d]pyrimidin-4-amine;2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-methyl-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrrolo[2,3-d]pyrimidine
• SMILES: CC(C)n1ccc2c(C[C@H]3C4CCC(CC4)[C@@H]3C)nc(-c3[nH]nc4ncc(F)cc34)nc21.C[C@H]1C2CCC(CC2)[C@@H]1Cc1cc(-c2ccc(-c3ccccc3)o2)nc(-c2[nH]nc3ncc(F)cc23)n1.C[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(-c2[nH]nc3ncc(F)cc23)nc2c1ccn2C.C[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2[nH]nc3ncc(F)cc23)nc2sccc12
• InChI: InChI=1S/C30H28FN5O.C25H29FN6.C23H25FN6.C21H21FN6S/c1-17-18-7-9-19(10-8-18)23(17)14-22-15-25(27-12-11-26(37-27)20-5-3-2-4-6-20)34-30(33-22)28-24-13-21(31)16-32-29(24)36-35-28;1-13(2)32-9-8-18-21(11-19-14(3)15-4-6-16(19)7-5-15)28-24(29-25(18)32)22-20-10-17(26)12-27-23(20)31-30-22;1-12-13-3-5-14(6-4-13)17(12)10-19-16-7-8-30(2)23(16)27-22(26-19)20-18-9-15(24)11-25-21(18)29-28-20;1-10-11-2-4-12(5-3-11)16(10)24-19-14-6-7-29-21(14)26-20(25-19)17-15-8-13(22)9-23-18(15)28-27-17/h2-6,11-13,15-19,23H,7-10,14H2,1H3,(H,32,35,36);8-10,12-16,19H,4-7,11H2,1-3H3,(H,27,30,31);7-9,11-14,17H,3-6,10H2,1-2H3,(H,25,28,29);6-12,16H,2-5H2,1H3,(H,23,27,28)(H,24,25,26)/t17-,18?,19?,23+;14-,15?,16?,19+;12-,13?,14?,17+;10-,11?,12?,16+/m0000/s1
• InChIKey: TXHYIKLUVYPYPB-HKEPLBQHSA-N
• XLogP: 22.47
• TPSA: 304.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1739.13
LogP ≤ 5	22.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-(5-phenylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]thieno[2,3-d]pyrimidin-4-amine;2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-methyl-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrrolo[2,3-d]pyrimidine?

The IUPAC name of 5-fluoro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-(5-phenylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]thieno[2,3-d]pyrimidin-4-amine;2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-methyl-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrrolo[2,3-d]pyrimidine (CID 161012562) is 5-fluoro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-(5-phenylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]thieno[2,3-d]pyrimidin-4-amine;2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-methyl-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrrolo[2,3-d]pyrimidine.

What is the SMILES notation for 5-fluoro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-(5-phenylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]thieno[2,3-d]pyrimidin-4-amine;2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-methyl-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrrolo[2,3-d]pyrimidine?

The canonical SMILES for 5-fluoro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-(5-phenylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]thieno[2,3-d]pyrimidin-4-amine;2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-methyl-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrrolo[2,3-d]pyrimidine is CC(C)n1ccc2c(C[C@H]3C4CCC(CC4)[C@@H]3C)nc(-c3[nH]nc4ncc(F)cc34)nc21.C[C@H]1C2CCC(CC2)[C@@H]1Cc1cc(-c2ccc(-c3ccccc3)o2)nc(-c2[nH]nc3ncc(F)cc23)n1.C[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(-c2[nH]nc3ncc(F)cc23)nc2c1ccn2C.C[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2[nH]nc3ncc(F)cc23)nc2sccc12.

What is the InChIKey of 5-fluoro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-(5-phenylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]thieno[2,3-d]pyrimidin-4-amine;2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-methyl-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrrolo[2,3-d]pyrimidine?

The InChIKey is TXHYIKLUVYPYPB-HKEPLBQHSA-N. The full InChI is InChI=1S/C30H28FN5O.C25H29FN6.C23H25FN6.C21H21FN6S/c1-17-18-7-9-19(10-8-18)23(17)14-22-15-25(27-12-11-26(37-27)20-5-3-2-4-6-20)34-30(33-22)28-24-13-21(31)16-32-29(24)36-35-28;1-13(2)32-9-8-18-21(11-19-14(3)15-4-6-16(19)7-5-15)28-24(29-25(18)32)22-20-10-17(26)12-27-23(20)31-30-22;1-12-13-3-5-14(6-4-13)17(12)10-19-16-7-8-30(2)23(16)27-22(26-19)20-18-9-15(24)11-25-21(18)29-28-20;1-10-11-2-4-12(5-3-11)16(10)24-19-14-6-7-29-21(14)26-20(25-19)17-15-8-13(22)9-23-18(15)28-27-17/h2-6,11-13,15-19,23H,7-10,14H2,1H3,(H,32,35,36);8-10,12-16,19H,4-7,11H2,1-3H3,(H,27,30,31);7-9,11-14,17H,3-6,10H2,1-2H3,(H,25,28,29);6-12,16H,2-5H2,1H3,(H,23,27,28)(H,24,25,26)/t17-,18?,19?,23+;14-,15?,16?,19+;12-,13?,14?,17+;10-,11?,12?,16+/m0000/s1.

What are the key properties of 5-fluoro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-(5-phenylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]thieno[2,3-d]pyrimidin-4-amine;2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-methyl-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrrolo[2,3-d]pyrimidine?

5-fluoro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-(5-phenylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]thieno[2,3-d]pyrimidin-4-amine;2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-methyl-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrrolo[2,3-d]pyrimidine has a molecular weight of 1739.13 g/mol, XLogP of 22.47, 15 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-(5-phenylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]thieno[2,3-d]pyrimidin-4-amine;2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-methyl-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 161012562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).