methyl (2S,3S)-6-[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-[[(2R,3R)-3-methoxycarbonyl-2-bicyclo[2.2.2]octanyl]amino]pyrimidin-4-yl]-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate

C40H40F2N12O4 — CID 163790238

About methyl (2S,3S)-6-[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-[[(2R,3R)-3-methoxycarbonyl-2-bicyclo[2.2.2]octanyl]amino]pyrimidin-4-yl]-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate

methyl (2S,3S)-6-[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-[[(2R,3R)-3-methoxycarbonyl-2-bicyclo[2.2.2]octanyl]amino]pyrimidin-4-yl]-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate (PubChem CID 163790238) has the molecular formula C40H40F2N12O4 and a molecular weight of 790.84 g/mol. Its IUPAC name is methyl (2S,3S)-6-[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-[[(2R,3R)-3-methoxycarbonyl-2-bicyclo[2.2.2]octanyl]amino]pyrimidin-4-yl]-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,3S)-6-[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-[[(2R,3R)-3-methoxycarbonyl-2-bicyclo[2.2.2]octanyl]amino]pyrimidin-4-yl]-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
• PubChem CID: 163790238
• Molecular Formula: C40H40F2N12O4
• Molecular Weight: 790.84 g/mol
• Exact Mass: 790.33
• IUPAC Name: methyl (2S,3S)-6-[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-[[(2R,3R)-3-methoxycarbonyl-2-bicyclo[2.2.2]octanyl]amino]pyrimidin-4-yl]-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
• SMILES: COC(=O)[C@@H]1C2CCC(CC2)[C@H]1Nc1cc(C2CC3CCC2[C@H](C(=O)OC)[C@H]3Nc2ccnc(-c3[nH]nc4ncc(F)cc34)n2)nc(-c2[nH]nc3ncc(F)cc23)n1
• InChI: InChI=1S/C40H40F2N12O4/c1-57-39(55)29-17-3-5-18(6-4-17)31(29)48-28-14-26(46-38(50-28)34-25-13-21(42)16-45-36(25)54-52-34)23-11-19-7-8-22(23)30(40(56)58-2)32(19)47-27-9-10-43-37(49-27)33-24-12-20(41)15-44-35(24)53-51-33/h9-10,12-19,22-23,29-32H,3-8,11H2,1-2H3,(H,43,47,49)(H,44,51,53)(H,45,52,54)(H,46,48,50)/t17?,18?,19?,22?,23?,29-,30+,31-,32+/m1/s1
• InChIKey: MWAWZFSCRHGZTH-NCRGFSMSSA-N
• XLogP: 5.59
• TPSA: 211.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	790.84
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-6-[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-[[(2R,3R)-3-methoxycarbonyl-2-bicyclo[2.2.2]octanyl]amino]pyrimidin-4-yl]-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?

The IUPAC name of methyl (2S,3S)-6-[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-[[(2R,3R)-3-methoxycarbonyl-2-bicyclo[2.2.2]octanyl]amino]pyrimidin-4-yl]-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate (CID 163790238) is methyl (2S,3S)-6-[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-[[(2R,3R)-3-methoxycarbonyl-2-bicyclo[2.2.2]octanyl]amino]pyrimidin-4-yl]-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate.

What is the SMILES notation for methyl (2S,3S)-6-[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-[[(2R,3R)-3-methoxycarbonyl-2-bicyclo[2.2.2]octanyl]amino]pyrimidin-4-yl]-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?

The canonical SMILES for methyl (2S,3S)-6-[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-[[(2R,3R)-3-methoxycarbonyl-2-bicyclo[2.2.2]octanyl]amino]pyrimidin-4-yl]-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate is COC(=O)[C@@H]1C2CCC(CC2)[C@H]1Nc1cc(C2CC3CCC2[C@H](C(=O)OC)[C@H]3Nc2ccnc(-c3[nH]nc4ncc(F)cc34)n2)nc(-c2[nH]nc3ncc(F)cc23)n1.

What is the InChIKey of methyl (2S,3S)-6-[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-[[(2R,3R)-3-methoxycarbonyl-2-bicyclo[2.2.2]octanyl]amino]pyrimidin-4-yl]-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?

The InChIKey is MWAWZFSCRHGZTH-NCRGFSMSSA-N. The full InChI is InChI=1S/C40H40F2N12O4/c1-57-39(55)29-17-3-5-18(6-4-17)31(29)48-28-14-26(46-38(50-28)34-25-13-21(42)16-45-36(25)54-52-34)23-11-19-7-8-22(23)30(40(56)58-2)32(19)47-27-9-10-43-37(49-27)33-24-12-20(41)15-44-35(24)53-51-33/h9-10,12-19,22-23,29-32H,3-8,11H2,1-2H3,(H,43,47,49)(H,44,51,53)(H,45,52,54)(H,46,48,50)/t17?,18?,19?,22?,23?,29-,30+,31-,32+/m1/s1.

What are the key properties of methyl (2S,3S)-6-[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-[[(2R,3R)-3-methoxycarbonyl-2-bicyclo[2.2.2]octanyl]amino]pyrimidin-4-yl]-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?

methyl (2S,3S)-6-[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-[[(2R,3R)-3-methoxycarbonyl-2-bicyclo[2.2.2]octanyl]amino]pyrimidin-4-yl]-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 790.84 g/mol, XLogP of 5.59, 9 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3S)-6-[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-[[(2R,3R)-3-methoxycarbonyl-2-bicyclo[2.2.2]octanyl]amino]pyrimidin-4-yl]-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 163790238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).