2-[4-[[(3S)-3-amino-3-methylpiperidin-1-yl]methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl]-3-fluorophenol;4-[4-[[(2R)-2-ethyl-5,5-dimethylpiperazin-1-yl]methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl]phenol

C42H53FN10O2 — CID 136970039

About 2-[4-[[(3S)-3-amino-3-methylpiperidin-1-yl]methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl]-3-fluorophenol;4-[4-[[(2R)-2-ethyl-5,5-dimethylpiperazin-1-yl]methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl]phenol

2-[4-[[(3S)-3-amino-3-methylpiperidin-1-yl]methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl]-3-fluorophenol;4-[4-[[(2R)-2-ethyl-5,5-dimethylpiperazin-1-yl]methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl]phenol (PubChem CID 136970039) has the molecular formula C42H53FN10O2 and a molecular weight of 748.95 g/mol. Its IUPAC name is 2-[4-[[(3S)-3-amino-3-methylpiperidin-1-yl]methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl]-3-fluorophenol;4-[4-[[(2R)-2-ethyl-5,5-dimethylpiperazin-1-yl]methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl]phenol.

Molecular Properties

• Compound Name: 2-[4-[[(3S)-3-amino-3-methylpiperidin-1-yl]methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl]-3-fluorophenol;4-[4-[[(2R)-2-ethyl-5,5-dimethylpiperazin-1-yl]methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl]phenol
• PubChem CID: 136970039
• Molecular Formula: C42H53FN10O2
• Molecular Weight: 748.95 g/mol
• Exact Mass: 748.43
• IUPAC Name: 2-[4-[[(3S)-3-amino-3-methylpiperidin-1-yl]methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl]-3-fluorophenol;4-[4-[[(2R)-2-ethyl-5,5-dimethylpiperazin-1-yl]methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl]phenol
• SMILES: CC[C@@H]1CNC(C)(C)CN1Cc1cc(-c2ccc(O)cc2)nc2n[nH]c(C)c12.Cc1[nH]nc2nc(-c3c(O)cccc3F)cc(CN3CCC[C@](C)(N)C3)c12
• InChI: InChI=1S/C22H29N5O.C20H24FN5O/c1-5-17-11-23-22(3,4)13-27(17)12-16-10-19(15-6-8-18(28)9-7-15)24-21-20(16)14(2)25-26-21;1-12-17-13(10-26-8-4-7-20(2,22)11-26)9-15(23-19(17)25-24-12)18-14(21)5-3-6-16(18)27/h6-10,17,23,28H,5,11-13H2,1-4H3,(H,24,25,26);3,5-6,9,27H,4,7-8,10-11,22H2,1-2H3,(H,23,24,25)/t17-;20-/m10/s1
• InChIKey: URINZFGJFBUIPZ-PMQZAGAJSA-N
• XLogP: 6.69
• TPSA: 168.13 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	748.95
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3S)-3-amino-3-methylpiperidin-1-yl]methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl]-3-fluorophenol;4-[4-[[(2R)-2-ethyl-5,5-dimethylpiperazin-1-yl]methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl]phenol?

The IUPAC name of 2-[4-[[(3S)-3-amino-3-methylpiperidin-1-yl]methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl]-3-fluorophenol;4-[4-[[(2R)-2-ethyl-5,5-dimethylpiperazin-1-yl]methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl]phenol (CID 136970039) is 2-[4-[[(3S)-3-amino-3-methylpiperidin-1-yl]methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl]-3-fluorophenol;4-[4-[[(2R)-2-ethyl-5,5-dimethylpiperazin-1-yl]methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl]phenol.

What is the SMILES notation for 2-[4-[[(3S)-3-amino-3-methylpiperidin-1-yl]methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl]-3-fluorophenol;4-[4-[[(2R)-2-ethyl-5,5-dimethylpiperazin-1-yl]methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl]phenol?

The canonical SMILES for 2-[4-[[(3S)-3-amino-3-methylpiperidin-1-yl]methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl]-3-fluorophenol;4-[4-[[(2R)-2-ethyl-5,5-dimethylpiperazin-1-yl]methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl]phenol is CC[C@@H]1CNC(C)(C)CN1Cc1cc(-c2ccc(O)cc2)nc2n[nH]c(C)c12.Cc1[nH]nc2nc(-c3c(O)cccc3F)cc(CN3CCC[C@](C)(N)C3)c12.

What is the InChIKey of 2-[4-[[(3S)-3-amino-3-methylpiperidin-1-yl]methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl]-3-fluorophenol;4-[4-[[(2R)-2-ethyl-5,5-dimethylpiperazin-1-yl]methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl]phenol?

The InChIKey is URINZFGJFBUIPZ-PMQZAGAJSA-N. The full InChI is InChI=1S/C22H29N5O.C20H24FN5O/c1-5-17-11-23-22(3,4)13-27(17)12-16-10-19(15-6-8-18(28)9-7-15)24-21-20(16)14(2)25-26-21;1-12-17-13(10-26-8-4-7-20(2,22)11-26)9-15(23-19(17)25-24-12)18-14(21)5-3-6-16(18)27/h6-10,17,23,28H,5,11-13H2,1-4H3,(H,24,25,26);3,5-6,9,27H,4,7-8,10-11,22H2,1-2H3,(H,23,24,25)/t17-;20-/m10/s1.

What are the key properties of 2-[4-[[(3S)-3-amino-3-methylpiperidin-1-yl]methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl]-3-fluorophenol;4-[4-[[(2R)-2-ethyl-5,5-dimethylpiperazin-1-yl]methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl]phenol?

2-[4-[[(3S)-3-amino-3-methylpiperidin-1-yl]methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl]-3-fluorophenol;4-[4-[[(2R)-2-ethyl-5,5-dimethylpiperazin-1-yl]methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl]phenol has a molecular weight of 748.95 g/mol, XLogP of 6.69, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[(3S)-3-amino-3-methylpiperidin-1-yl]methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl]-3-fluorophenol;4-[4-[[(2R)-2-ethyl-5,5-dimethylpiperazin-1-yl]methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl]phenol is sourced from PubChem (CID 136970039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).