2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(1-methylpyrrol-3-yl)pyrimidin-4-amine;3-[4-(5-cyclopropylfuran-2-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(5-pyrrolidin-1-ylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;4-[5-[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-4-yl]furan-2-yl]morpholine

C107H116ClF3N24O4 — CID 159528465

About 2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(1-methylpyrrol-3-yl)pyrimidin-4-amine;3-[4-(5-cyclopropylfuran-2-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(5-pyrrolidin-1-ylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;4-[5-[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-4-yl]furan-2-yl]morpholine

2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(1-methylpyrrol-3-yl)pyrimidin-4-amine;3-[4-(5-cyclopropylfuran-2-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(5-pyrrolidin-1-ylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;4-[5-[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-4-yl]furan-2-yl]morpholine (PubChem CID 159528465) has the molecular formula C107H116ClF3N24O4 and a molecular weight of 1894.72 g/mol. Its IUPAC name is 2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(1-methylpyrrol-3-yl)pyrimidin-4-amine;3-[4-(5-cyclopropylfuran-2-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(5-pyrrolidin-1-ylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;4-[5-[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-4-yl]furan-2-yl]morpholine.

Molecular Properties

• Compound Name: 2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(1-methylpyrrol-3-yl)pyrimidin-4-amine;3-[4-(5-cyclopropylfuran-2-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(5-pyrrolidin-1-ylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;4-[5-[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-4-yl]furan-2-yl]morpholine
• PubChem CID: 159528465
• Molecular Formula: C107H116ClF3N24O4
• Molecular Weight: 1894.72 g/mol
• Exact Mass: 1892.93
• IUPAC Name: 2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(1-methylpyrrol-3-yl)pyrimidin-4-amine;3-[4-(5-cyclopropylfuran-2-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(5-pyrrolidin-1-ylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;4-[5-[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-4-yl]furan-2-yl]morpholine
• SMILES: CC1C2CCC(CC2)C1Cc1cc(-c2ccc(C3CC3)o2)nc(-c2[nH]nc3ncc(F)cc23)n1.CC1C2CCC(CC2)C1Cc1cc(-c2ccc(N3CCCC3)o2)nc(-c2[nH]nc3ncc(F)cc23)n1.CC1C2CCC(CC2)C1Cc1cc(-c2ccc(N3CCOCC3)o2)nc(-c2[nH]nc3ncc(F)cc23)n1.CC1C2CCC(CC2)C1Nc1cc(-c2ccn(C)c2)nc(-c2[nH]nc3ncc(Cl)cc23)n1
• InChI: InChI=1S/C28H31FN6O2.C28H31FN6O.C27H28FN5O.C24H26ClN7/c1-16-17-2-4-18(5-3-17)21(16)13-20-14-23(24-6-7-25(37-24)35-8-10-36-11-9-35)32-28(31-20)26-22-12-19(29)15-30-27(22)34-33-26;1-16-17-4-6-18(7-5-17)21(16)13-20-14-23(24-8-9-25(36-24)35-10-2-3-11-35)32-28(31-20)26-22-12-19(29)15-30-27(22)34-33-26;1-14-15-2-4-16(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;1-13-14-3-5-15(6-4-14)21(13)28-20-10-19(16-7-8-32(2)12-16)27-24(29-20)22-18-9-17(25)11-26-23(18)31-30-22/h6-7,12,14-18,21H,2-5,8-11,13H2,1H3,(H,30,33,34);8-9,12,14-18,21H,2-7,10-11,13H2,1H3,(H,30,33,34);8-10,12-17,20H,2-7,11H2,1H3,(H,29,32,33);7-15,21H,3-6H2,1-2H3,(H,26,30,31)(H,27,28,29)
• InChIKey: MCRKZPIGOKARJP-UHFFFAOYSA-N
• XLogP: 22.91
• TPSA: 341.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 19
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1894.72
LogP ≤ 5	22.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(1-methylpyrrol-3-yl)pyrimidin-4-amine;3-[4-(5-cyclopropylfuran-2-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(5-pyrrolidin-1-ylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;4-[5-[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-4-yl]furan-2-yl]morpholine?

The IUPAC name of 2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(1-methylpyrrol-3-yl)pyrimidin-4-amine;3-[4-(5-cyclopropylfuran-2-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(5-pyrrolidin-1-ylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;4-[5-[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-4-yl]furan-2-yl]morpholine (CID 159528465) is 2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(1-methylpyrrol-3-yl)pyrimidin-4-amine;3-[4-(5-cyclopropylfuran-2-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(5-pyrrolidin-1-ylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;4-[5-[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-4-yl]furan-2-yl]morpholine.

What is the SMILES notation for 2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(1-methylpyrrol-3-yl)pyrimidin-4-amine;3-[4-(5-cyclopropylfuran-2-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(5-pyrrolidin-1-ylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;4-[5-[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-4-yl]furan-2-yl]morpholine?

The canonical SMILES for 2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(1-methylpyrrol-3-yl)pyrimidin-4-amine;3-[4-(5-cyclopropylfuran-2-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(5-pyrrolidin-1-ylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;4-[5-[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-4-yl]furan-2-yl]morpholine is CC1C2CCC(CC2)C1Cc1cc(-c2ccc(C3CC3)o2)nc(-c2[nH]nc3ncc(F)cc23)n1.CC1C2CCC(CC2)C1Cc1cc(-c2ccc(N3CCCC3)o2)nc(-c2[nH]nc3ncc(F)cc23)n1.CC1C2CCC(CC2)C1Cc1cc(-c2ccc(N3CCOCC3)o2)nc(-c2[nH]nc3ncc(F)cc23)n1.CC1C2CCC(CC2)C1Nc1cc(-c2ccn(C)c2)nc(-c2[nH]nc3ncc(Cl)cc23)n1.

What is the InChIKey of 2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(1-methylpyrrol-3-yl)pyrimidin-4-amine;3-[4-(5-cyclopropylfuran-2-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(5-pyrrolidin-1-ylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;4-[5-[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-4-yl]furan-2-yl]morpholine?

The InChIKey is MCRKZPIGOKARJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN6O2.C28H31FN6O.C27H28FN5O.C24H26ClN7/c1-16-17-2-4-18(5-3-17)21(16)13-20-14-23(24-6-7-25(37-24)35-8-10-36-11-9-35)32-28(31-20)26-22-12-19(29)15-30-27(22)34-33-26;1-16-17-4-6-18(7-5-17)21(16)13-20-14-23(24-8-9-25(36-24)35-10-2-3-11-35)32-28(31-20)26-22-12-19(29)15-30-27(22)34-33-26;1-14-15-2-4-16(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;1-13-14-3-5-15(6-4-14)21(13)28-20-10-19(16-7-8-32(2)12-16)27-24(29-20)22-18-9-17(25)11-26-23(18)31-30-22/h6-7,12,14-18,21H,2-5,8-11,13H2,1H3,(H,30,33,34);8-9,12,14-18,21H,2-7,10-11,13H2,1H3,(H,30,33,34);8-10,12-17,20H,2-7,11H2,1H3,(H,29,32,33);7-15,21H,3-6H2,1-2H3,(H,26,30,31)(H,27,28,29).

What are the key properties of 2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(1-methylpyrrol-3-yl)pyrimidin-4-amine;3-[4-(5-cyclopropylfuran-2-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(5-pyrrolidin-1-ylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;4-[5-[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-4-yl]furan-2-yl]morpholine?

2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(1-methylpyrrol-3-yl)pyrimidin-4-amine;3-[4-(5-cyclopropylfuran-2-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(5-pyrrolidin-1-ylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;4-[5-[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-4-yl]furan-2-yl]morpholine has a molecular weight of 1894.72 g/mol, XLogP of 22.91, 19 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(1-methylpyrrol-3-yl)pyrimidin-4-amine;3-[4-(5-cyclopropylfuran-2-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(5-pyrrolidin-1-ylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;4-[5-[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-4-yl]furan-2-yl]morpholine is sourced from PubChem (CID 159528465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).