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

C28H31ClFN7O — CID 157352087

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-[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 (PubChem CID 157352087) has the molecular formula C28H31ClFN7O and a molecular weight of 536.06 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.

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
• PubChem CID: 157352087
• Molecular Formula: C28H31ClFN7O
• Molecular Weight: 536.06 g/mol
• Exact Mass: 535.23
• 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
• SMILES: CC1C2CCC(CC2)C1Cc1nc(-c2[nH]nc3ncc(Cl)cc23)nc(N2CCN(c3ccco3)CC2)c1F
• InChI: InChI=1S/C28H31ClFN7O/c1-16-17-4-6-18(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/h2-3,12-13,15-18,20H,4-11,14H2,1H3,(H,31,34,35)
• InChIKey: VPIMDTFAXUAFJA-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 86.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.06
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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?

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 (CID 157352087) 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.

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?

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 is CC1C2CCC(CC2)C1Cc1nc(-c2[nH]nc3ncc(Cl)cc23)nc(N2CCN(c3ccco3)CC2)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?

The InChIKey is VPIMDTFAXUAFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClFN7O/c1-16-17-4-6-18(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/h2-3,12-13,15-18,20H,4-11,14H2,1H3,(H,31,34,35).

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-[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 has a molecular weight of 536.06 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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 is sourced from PubChem (CID 157352087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).