5-chloro-3-[5-fluoro-4-[4-(furan-2-yl)piperazin-1-yl]-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[5-fluoro-4-indol-1-yl-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-N-cyclopropyl-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-4-amine;2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-N,N-diphenylpyrimidin-4-amine

C111H113Cl4F4N25O — CID 157352084

About 5-chloro-3-[5-fluoro-4-[4-(furan-2-yl)piperazin-1-yl]-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[5-fluoro-4-indol-1-yl-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-N-cyclopropyl-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-4-amine;2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-N,N-diphenylpyrimidin-4-amine

5-chloro-3-[5-fluoro-4-[4-(furan-2-yl)piperazin-1-yl]-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[5-fluoro-4-indol-1-yl-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-N-cyclopropyl-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-4-amine;2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-N,N-diphenylpyrimidin-4-amine (PubChem CID 157352084) has the molecular formula C111H113Cl4F4N25O and a molecular weight of 2031.10 g/mol. Its IUPAC name is 5-chloro-3-[5-fluoro-4-[4-(furan-2-yl)piperazin-1-yl]-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[5-fluoro-4-indol-1-yl-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-N-cyclopropyl-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-4-amine;2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-N,N-diphenylpyrimidin-4-amine.

Molecular Properties

• Compound Name: 5-chloro-3-[5-fluoro-4-[4-(furan-2-yl)piperazin-1-yl]-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[5-fluoro-4-indol-1-yl-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-N-cyclopropyl-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-4-amine;2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-N,N-diphenylpyrimidin-4-amine
• PubChem CID: 157352084
• Molecular Formula: C111H113Cl4F4N25O
• Molecular Weight: 2031.10 g/mol
• Exact Mass: 2027.83
• IUPAC Name: 5-chloro-3-[5-fluoro-4-[4-(furan-2-yl)piperazin-1-yl]-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[5-fluoro-4-indol-1-yl-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-N-cyclopropyl-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-4-amine;2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-N,N-diphenylpyrimidin-4-amine
• SMILES: CC1C2CCC(CC2)C1Cc1nc(-c2[nH]nc3ncc(Cl)cc23)nc(-n2ccc3ccccc32)c1F.CC1C2CCC(CC2)C1Cc1nc(-c2[nH]nc3ncc(Cl)cc23)nc(N(c2ccccc2)c2ccccc2)c1F.CC1C2CCC(CC2)C1Cc1nc(-c2[nH]nc3ncc(Cl)cc23)nc(N2CCN(c3ccco3)CC2)c1F.CC1C2CCC(CC2)C1Cc1nc(-c2[nH]nc3ncc(Cl)cc23)nc(NC2CC2)c1F
• InChI: InChI=1S/C32H30ClFN6.C28H31ClFN7O.C28H26ClFN6.C23H26ClFN6/c1-19-20-12-14-21(15-13-20)25(19)17-27-28(34)32(40(23-8-4-2-5-9-23)24-10-6-3-7-11-24)37-31(36-27)29-26-16-22(33)18-35-30(26)39-38-29;1-16-17-4-6-18(7-5-17)20(16)14-22-24(30)28(37-10-8-36(9-11-37)23-3-2-12-38-23)33-27(32-22)25-21-13-19(29)15-31-26(21)35-34-25;1-15-16-6-8-17(9-7-16)20(15)13-22-24(30)28(36-11-10-18-4-2-3-5-23(18)36)33-27(32-22)25-21-12-19(29)14-31-26(21)35-34-25;1-11-12-2-4-13(5-3-12)16(11)9-18-19(25)22(27-15-6-7-15)29-23(28-18)20-17-8-14(24)10-26-21(17)31-30-20/h2-11,16,18-21,25H,12-15,17H2,1H3,(H,35,38,39);2-3,12-13,15-18,20H,4-11,14H2,1H3,(H,31,34,35);2-5,10-12,14-17,20H,6-9,13H2,1H3,(H,31,34,35);8,10-13,15-16H,2-7,9H2,1H3,(H,26,30,31)(H,27,28,29)
• InChIKey: BHQRUBOZKFEUMR-UHFFFAOYSA-N
• XLogP: 26.20
• TPSA: 309.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 20
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2031.10
LogP ≤ 5	26.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

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

The IUPAC name of 5-chloro-3-[5-fluoro-4-[4-(furan-2-yl)piperazin-1-yl]-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[5-fluoro-4-indol-1-yl-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-N-cyclopropyl-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-4-amine;2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-N,N-diphenylpyrimidin-4-amine (CID 157352084) is 5-chloro-3-[5-fluoro-4-[4-(furan-2-yl)piperazin-1-yl]-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[5-fluoro-4-indol-1-yl-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-N-cyclopropyl-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-4-amine;2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-N,N-diphenylpyrimidin-4-amine.

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

The canonical SMILES for 5-chloro-3-[5-fluoro-4-[4-(furan-2-yl)piperazin-1-yl]-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[5-fluoro-4-indol-1-yl-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-N-cyclopropyl-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-4-amine;2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-N,N-diphenylpyrimidin-4-amine is CC1C2CCC(CC2)C1Cc1nc(-c2[nH]nc3ncc(Cl)cc23)nc(-n2ccc3ccccc32)c1F.CC1C2CCC(CC2)C1Cc1nc(-c2[nH]nc3ncc(Cl)cc23)nc(N(c2ccccc2)c2ccccc2)c1F.CC1C2CCC(CC2)C1Cc1nc(-c2[nH]nc3ncc(Cl)cc23)nc(N2CCN(c3ccco3)CC2)c1F.CC1C2CCC(CC2)C1Cc1nc(-c2[nH]nc3ncc(Cl)cc23)nc(NC2CC2)c1F.

What is the InChIKey of 5-chloro-3-[5-fluoro-4-[4-(furan-2-yl)piperazin-1-yl]-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[5-fluoro-4-indol-1-yl-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-N-cyclopropyl-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-4-amine;2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-N,N-diphenylpyrimidin-4-amine?

The InChIKey is BHQRUBOZKFEUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClFN6.C28H31ClFN7O.C28H26ClFN6.C23H26ClFN6/c1-19-20-12-14-21(15-13-20)25(19)17-27-28(34)32(40(23-8-4-2-5-9-23)24-10-6-3-7-11-24)37-31(36-27)29-26-16-22(33)18-35-30(26)39-38-29;1-16-17-4-6-18(7-5-17)20(16)14-22-24(30)28(37-10-8-36(9-11-37)23-3-2-12-38-23)33-27(32-22)25-21-13-19(29)15-31-26(21)35-34-25;1-15-16-6-8-17(9-7-16)20(15)13-22-24(30)28(36-11-10-18-4-2-3-5-23(18)36)33-27(32-22)25-21-12-19(29)14-31-26(21)35-34-25;1-11-12-2-4-13(5-3-12)16(11)9-18-19(25)22(27-15-6-7-15)29-23(28-18)20-17-8-14(24)10-26-21(17)31-30-20/h2-11,16,18-21,25H,12-15,17H2,1H3,(H,35,38,39);2-3,12-13,15-18,20H,4-11,14H2,1H3,(H,31,34,35);2-5,10-12,14-17,20H,6-9,13H2,1H3,(H,31,34,35);8,10-13,15-16H,2-7,9H2,1H3,(H,26,30,31)(H,27,28,29).

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

5-chloro-3-[5-fluoro-4-[4-(furan-2-yl)piperazin-1-yl]-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[5-fluoro-4-indol-1-yl-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-N-cyclopropyl-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-4-amine;2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-N,N-diphenylpyrimidin-4-amine has a molecular weight of 2031.10 g/mol, XLogP of 26.20, 20 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-3-[5-fluoro-4-[4-(furan-2-yl)piperazin-1-yl]-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[5-fluoro-4-indol-1-yl-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-N-cyclopropyl-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-4-amine;2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-N,N-diphenylpyrimidin-4-amine is sourced from PubChem (CID 157352084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).