4-[3-methyl-4-[[(2R,5S)-5-methyl-2-phenylpiperazin-1-yl]methyl]-2H-pyrazolo[3,4-b]pyridin-6-yl]phenol

C25H27N5O — CID 136623217

IUPAC4-[3-methyl-4-[[(2R,5S)-5-methyl-2-phenylpiperazin-1-yl]methyl]-2H-pyrazolo[3,4-b]pyridin-6-yl]phenol
SMILESCc1[nH]nc2nc(-c3ccc(O)cc3)cc(CN3C[C@H](C)NC[C@H]3c3ccccc3)c12
InChIInChI=1S/C25H27N5O/c1-16-14-30(23(13-26-16)19-6-4-3-5-7-19)15-20-12-22(18-8-10-21(31)11-9-18)27-25-24(20)17(2)28-29-25/h3-12,16,23,26,31H,13-15H2,1-2H3,(H,27,28,29)/t16-,23-/m0/s1
InChIKeyKVQLIPXQCUIZAS-HJPURHCSSA-N
MW413.53 g/mol
LogP4.17
Rot. Bonds4

About 4-[3-methyl-4-[[(2R,5S)-5-methyl-2-phenylpiperazin-1-yl]methyl]-2H-pyrazolo[3,4-b]pyridin-6-yl]phenol

4-[3-methyl-4-[[(2R,5S)-5-methyl-2-phenylpiperazin-1-yl]methyl]-2H-pyrazolo[3,4-b]pyridin-6-yl]phenol (PubChem CID 136623217) has the molecular formula C25H27N5O and a molecular weight of 413.53 g/mol. Its IUPAC name is 4-[3-methyl-4-[[(2R,5S)-5-methyl-2-phenylpiperazin-1-yl]methyl]-2H-pyrazolo[3,4-b]pyridin-6-yl]phenol.

Molecular Properties

Compound Name4-[3-methyl-4-[[(2R,5S)-5-methyl-2-phenylpiperazin-1-yl]methyl]-2H-pyrazolo[3,4-b]pyridin-6-yl]phenol
PubChem CID136623217
Molecular FormulaC25H27N5O
Molecular Weight413.53 g/mol
Exact Mass413.22
IUPAC Name4-[3-methyl-4-[[(2R,5S)-5-methyl-2-phenylpiperazin-1-yl]methyl]-2H-pyrazolo[3,4-b]pyridin-6-yl]phenol
SMILESCc1[nH]nc2nc(-c3ccc(O)cc3)cc(CN3C[C@H](C)NC[C@H]3c3ccccc3)c12
InChIInChI=1S/C25H27N5O/c1-16-14-30(23(13-26-16)19-6-4-3-5-7-19)15-20-12-22(18-8-10-21(31)11-9-18)27-25-24(20)17(2)28-29-25/h3-12,16,23,26,31H,13-15H2,1-2H3,(H,27,28,29)/t16-,23-/m0/s1
InChIKeyKVQLIPXQCUIZAS-HJPURHCSSA-N
XLogP4.17
TPSA77.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-4-[[(2R,5S)-5-methyl-2-phenylpiperazin-1-yl]methyl]-2H-pyrazolo[3,4-b]pyridin-6-yl]phenol?
The IUPAC name of 4-[3-methyl-4-[[(2R,5S)-5-methyl-2-phenylpiperazin-1-yl]methyl]-2H-pyrazolo[3,4-b]pyridin-6-yl]phenol (CID 136623217) is 4-[3-methyl-4-[[(2R,5S)-5-methyl-2-phenylpiperazin-1-yl]methyl]-2H-pyrazolo[3,4-b]pyridin-6-yl]phenol.
What is the SMILES notation for 4-[3-methyl-4-[[(2R,5S)-5-methyl-2-phenylpiperazin-1-yl]methyl]-2H-pyrazolo[3,4-b]pyridin-6-yl]phenol?
The canonical SMILES for 4-[3-methyl-4-[[(2R,5S)-5-methyl-2-phenylpiperazin-1-yl]methyl]-2H-pyrazolo[3,4-b]pyridin-6-yl]phenol is Cc1[nH]nc2nc(-c3ccc(O)cc3)cc(CN3C[C@H](C)NC[C@H]3c3ccccc3)c12.
What is the InChIKey of 4-[3-methyl-4-[[(2R,5S)-5-methyl-2-phenylpiperazin-1-yl]methyl]-2H-pyrazolo[3,4-b]pyridin-6-yl]phenol?
The InChIKey is KVQLIPXQCUIZAS-HJPURHCSSA-N. The full InChI is InChI=1S/C25H27N5O/c1-16-14-30(23(13-26-16)19-6-4-3-5-7-19)15-20-12-22(18-8-10-21(31)11-9-18)27-25-24(20)17(2)28-29-25/h3-12,16,23,26,31H,13-15H2,1-2H3,(H,27,28,29)/t16-,23-/m0/s1.
What are the key properties of 4-[3-methyl-4-[[(2R,5S)-5-methyl-2-phenylpiperazin-1-yl]methyl]-2H-pyrazolo[3,4-b]pyridin-6-yl]phenol?
4-[3-methyl-4-[[(2R,5S)-5-methyl-2-phenylpiperazin-1-yl]methyl]-2H-pyrazolo[3,4-b]pyridin-6-yl]phenol has a molecular weight of 413.53 g/mol, XLogP of 4.17, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-4-[[(2R,5S)-5-methyl-2-phenylpiperazin-1-yl]methyl]-2H-pyrazolo[3,4-b]pyridin-6-yl]phenol is sourced from PubChem (CID 136623217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).