[6-[4-amino-3-(2-methylpropyl)piperidin-1-yl]-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methanol;3-(3-chloro-4-methyl-6-piperazin-1-yl-2-pyridinyl)-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;3-[6-piperazin-1-yl-4-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine

C52H63ClF3N19O — CID 160563196

About [6-[4-amino-3-(2-methylpropyl)piperidin-1-yl]-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methanol;3-(3-chloro-4-methyl-6-piperazin-1-yl-2-pyridinyl)-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;3-[6-piperazin-1-yl-4-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine

[6-[4-amino-3-(2-methylpropyl)piperidin-1-yl]-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methanol;3-(3-chloro-4-methyl-6-piperazin-1-yl-2-pyridinyl)-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;3-[6-piperazin-1-yl-4-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine (PubChem CID 160563196) has the molecular formula C52H63ClF3N19O and a molecular weight of 1062.65 g/mol. Its IUPAC name is [6-[4-amino-3-(2-methylpropyl)piperidin-1-yl]-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methanol;3-(3-chloro-4-methyl-6-piperazin-1-yl-2-pyridinyl)-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;3-[6-piperazin-1-yl-4-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine.

Molecular Properties

• Compound Name: [6-[4-amino-3-(2-methylpropyl)piperidin-1-yl]-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methanol;3-(3-chloro-4-methyl-6-piperazin-1-yl-2-pyridinyl)-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;3-[6-piperazin-1-yl-4-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
• PubChem CID: 160563196
• Molecular Formula: C52H63ClF3N19O
• Molecular Weight: 1062.65 g/mol
• Exact Mass: 1061.51
• IUPAC Name: [6-[4-amino-3-(2-methylpropyl)piperidin-1-yl]-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methanol;3-(3-chloro-4-methyl-6-piperazin-1-yl-2-pyridinyl)-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;3-[6-piperazin-1-yl-4-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
• SMILES: CC(C)CC1CN(c2cc(CO)nc(-c3[nH]nc4ncccc34)n2)CCC1N.Cc1cc(N2CCNCC2)nc(-c2[nH]nc3ncccc23)c1Cl.FC(F)(F)c1cc(-c2[nH]nc3ncccc23)nc(N2CCNCC2)c1.[H][H].[H][H]
• InChI: InChI=1S/C20H27N7O.C16H17ClN6.C16H15F3N6.2H2/c1-12(2)8-13-10-27(7-5-16(13)21)17-9-14(11-28)23-20(24-17)18-15-4-3-6-22-19(15)26-25-18;1-10-9-12(23-7-5-18-6-8-23)20-15(13(10)17)14-11-3-2-4-19-16(11)22-21-14;17-16(18,19)10-8-12(14-11-2-1-3-21-15(11)24-23-14)22-13(9-10)25-6-4-20-5-7-25;;/h3-4,6,9,12-13,16,28H,5,7-8,10-11,21H2,1-2H3,(H,22,25,26);2-4,9,18H,5-8H2,1H3,(H,19,21,22);1-3,8-9,20H,4-7H2,(H,21,23,24);2*1H
• InChIKey: QZOYSIVUKQNRLZ-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 256.30 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1062.65
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of [6-[4-amino-3-(2-methylpropyl)piperidin-1-yl]-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methanol;3-(3-chloro-4-methyl-6-piperazin-1-yl-2-pyridinyl)-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;3-[6-piperazin-1-yl-4-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine?

The IUPAC name of [6-[4-amino-3-(2-methylpropyl)piperidin-1-yl]-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methanol;3-(3-chloro-4-methyl-6-piperazin-1-yl-2-pyridinyl)-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;3-[6-piperazin-1-yl-4-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine (CID 160563196) is [6-[4-amino-3-(2-methylpropyl)piperidin-1-yl]-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methanol;3-(3-chloro-4-methyl-6-piperazin-1-yl-2-pyridinyl)-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;3-[6-piperazin-1-yl-4-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine.

What is the SMILES notation for [6-[4-amino-3-(2-methylpropyl)piperidin-1-yl]-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methanol;3-(3-chloro-4-methyl-6-piperazin-1-yl-2-pyridinyl)-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;3-[6-piperazin-1-yl-4-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine?

The canonical SMILES for [6-[4-amino-3-(2-methylpropyl)piperidin-1-yl]-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methanol;3-(3-chloro-4-methyl-6-piperazin-1-yl-2-pyridinyl)-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;3-[6-piperazin-1-yl-4-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine is CC(C)CC1CN(c2cc(CO)nc(-c3[nH]nc4ncccc34)n2)CCC1N.Cc1cc(N2CCNCC2)nc(-c2[nH]nc3ncccc23)c1Cl.FC(F)(F)c1cc(-c2[nH]nc3ncccc23)nc(N2CCNCC2)c1.[H][H].[H][H].

What is the InChIKey of [6-[4-amino-3-(2-methylpropyl)piperidin-1-yl]-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methanol;3-(3-chloro-4-methyl-6-piperazin-1-yl-2-pyridinyl)-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;3-[6-piperazin-1-yl-4-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine?

The InChIKey is QZOYSIVUKQNRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7O.C16H17ClN6.C16H15F3N6.2H2/c1-12(2)8-13-10-27(7-5-16(13)21)17-9-14(11-28)23-20(24-17)18-15-4-3-6-22-19(15)26-25-18;1-10-9-12(23-7-5-18-6-8-23)20-15(13(10)17)14-11-3-2-4-19-16(11)22-21-14;17-16(18,19)10-8-12(14-11-2-1-3-21-15(11)24-23-14)22-13(9-10)25-6-4-20-5-7-25;;/h3-4,6,9,12-13,16,28H,5,7-8,10-11,21H2,1-2H3,(H,22,25,26);2-4,9,18H,5-8H2,1H3,(H,19,21,22);1-3,8-9,20H,4-7H2,(H,21,23,24);2*1H.

What are the key properties of [6-[4-amino-3-(2-methylpropyl)piperidin-1-yl]-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methanol;3-(3-chloro-4-methyl-6-piperazin-1-yl-2-pyridinyl)-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;3-[6-piperazin-1-yl-4-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine?

[6-[4-amino-3-(2-methylpropyl)piperidin-1-yl]-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methanol;3-(3-chloro-4-methyl-6-piperazin-1-yl-2-pyridinyl)-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;3-[6-piperazin-1-yl-4-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine has a molecular weight of 1062.65 g/mol, XLogP of 7.44, 9 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[4-amino-3-(2-methylpropyl)piperidin-1-yl]-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methanol;3-(3-chloro-4-methyl-6-piperazin-1-yl-2-pyridinyl)-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen;3-[6-piperazin-1-yl-4-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 160563196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).