4-[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]morpholine;4-[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]morpholine-2-carboxylic acid;4-[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-4-yl]morpholine

C73H85Cl3F2N18O5 — CID 159776890

About 4-[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]morpholine;4-[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]morpholine-2-carboxylic acid;4-[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-4-yl]morpholine

4-[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]morpholine;4-[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]morpholine-2-carboxylic acid;4-[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-4-yl]morpholine (PubChem CID 159776890) has the molecular formula C73H85Cl3F2N18O5 and a molecular weight of 1438.96 g/mol. Its IUPAC name is 4-[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]morpholine;4-[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]morpholine-2-carboxylic acid;4-[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-4-yl]morpholine.

Molecular Properties

• Compound Name: 4-[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]morpholine;4-[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]morpholine-2-carboxylic acid;4-[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-4-yl]morpholine
• PubChem CID: 159776890
• Molecular Formula: C73H85Cl3F2N18O5
• Molecular Weight: 1438.96 g/mol
• Exact Mass: 1436.60
• IUPAC Name: 4-[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]morpholine;4-[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]morpholine-2-carboxylic acid;4-[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-4-yl]morpholine
• SMILES: CC1C2CCC(CC2)C1Cc1cc(N2CCOCC2)nc(-c2[nH]nc3ncc(Cl)cc23)n1.CC1C2CCC(CC2)C1Cc1nc(-c2[nH]nc3ncc(Cl)cc23)nc(N2CCOC(C(=O)O)C2)c1F.CC1C2CCC(CC2)C1Cc1nc(-c2[nH]nc3ncc(Cl)cc23)nc(N2CCOCC2)c1F
• InChI: InChI=1S/C25H28ClFN6O3.C24H28ClFN6O.C24H29ClN6O/c1-12-13-2-4-14(5-3-13)16(12)9-18-20(27)24(33-6-7-36-19(11-33)25(34)35)30-23(29-18)21-17-8-15(26)10-28-22(17)32-31-21;1-13-14-2-4-15(5-3-14)17(13)11-19-20(26)24(32-6-8-33-9-7-32)29-23(28-19)21-18-10-16(25)12-27-22(18)31-30-21;1-14-15-2-4-16(5-3-15)19(14)11-18-12-21(31-6-8-32-9-7-31)28-24(27-18)22-20-10-17(25)13-26-23(20)30-29-22/h8,10,12-14,16,19H,2-7,9,11H2,1H3,(H,34,35)(H,28,31,32);10,12-15,17H,2-9,11H2,1H3,(H,27,30,31);10,12-16,19H,2-9,11H2,1H3,(H,26,29,30)
• InChIKey: NGVYLTGAFITFLI-UHFFFAOYSA-N
• XLogP: 13.29
• TPSA: 276.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1438.96
LogP ≤ 5	13.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 4-[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]morpholine;4-[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]morpholine-2-carboxylic acid;4-[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-4-yl]morpholine?

The IUPAC name of 4-[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]morpholine;4-[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]morpholine-2-carboxylic acid;4-[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-4-yl]morpholine (CID 159776890) is 4-[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]morpholine;4-[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]morpholine-2-carboxylic acid;4-[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-4-yl]morpholine.

What is the SMILES notation for 4-[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]morpholine;4-[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]morpholine-2-carboxylic acid;4-[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-4-yl]morpholine?

The canonical SMILES for 4-[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]morpholine;4-[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]morpholine-2-carboxylic acid;4-[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-4-yl]morpholine is CC1C2CCC(CC2)C1Cc1cc(N2CCOCC2)nc(-c2[nH]nc3ncc(Cl)cc23)n1.CC1C2CCC(CC2)C1Cc1nc(-c2[nH]nc3ncc(Cl)cc23)nc(N2CCOC(C(=O)O)C2)c1F.CC1C2CCC(CC2)C1Cc1nc(-c2[nH]nc3ncc(Cl)cc23)nc(N2CCOCC2)c1F.

What is the InChIKey of 4-[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]morpholine;4-[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]morpholine-2-carboxylic acid;4-[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-4-yl]morpholine?

The InChIKey is NGVYLTGAFITFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClFN6O3.C24H28ClFN6O.C24H29ClN6O/c1-12-13-2-4-14(5-3-13)16(12)9-18-20(27)24(33-6-7-36-19(11-33)25(34)35)30-23(29-18)21-17-8-15(26)10-28-22(17)32-31-21;1-13-14-2-4-15(5-3-14)17(13)11-19-20(26)24(32-6-8-33-9-7-32)29-23(28-19)21-18-10-16(25)12-27-22(18)31-30-21;1-14-15-2-4-16(5-3-15)19(14)11-18-12-21(31-6-8-32-9-7-31)28-24(27-18)22-20-10-17(25)13-26-23(20)30-29-22/h8,10,12-14,16,19H,2-7,9,11H2,1H3,(H,34,35)(H,28,31,32);10,12-15,17H,2-9,11H2,1H3,(H,27,30,31);10,12-16,19H,2-9,11H2,1H3,(H,26,29,30).

What are the key properties of 4-[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]morpholine;4-[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]morpholine-2-carboxylic acid;4-[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-4-yl]morpholine?

4-[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]morpholine;4-[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]morpholine-2-carboxylic acid;4-[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-4-yl]morpholine has a molecular weight of 1438.96 g/mol, XLogP of 13.29, 13 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[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]morpholine;4-[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]morpholine-2-carboxylic acid;4-[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-4-yl]morpholine is sourced from PubChem (CID 159776890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).