3-[4-amino-1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol

C26H26N8O — CID 58515148

IUPAC3-[4-amino-1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol
SMILESCN1CCN(c2nc3ccccc3cc2Cn2nc(-c3cccc(O)c3)c3c(N)ncnc32)CC1
InChIInChI=1S/C26H26N8O/c1-32-9-11-33(12-10-32)25-19(13-17-5-2-3-8-21(17)30-25)15-34-26-22(24(27)28-16-29-26)23(31-34)18-6-4-7-20(35)14-18/h2-8,13-14,16,35H,9-12,15H2,1H3,(H2,27,28,29)
InChIKeyIMWNFTCJHDKSGE-UHFFFAOYSA-N
MW466.55 g/mol
LogP3.13
Rot. Bonds4

About 3-[4-amino-1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol

3-[4-amino-1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol (PubChem CID 58515148) has the molecular formula C26H26N8O and a molecular weight of 466.55 g/mol. Its IUPAC name is 3-[4-amino-1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol.

Molecular Properties

Compound Name3-[4-amino-1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol
PubChem CID58515148
Molecular FormulaC26H26N8O
Molecular Weight466.55 g/mol
Exact Mass466.22
IUPAC Name3-[4-amino-1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol
SMILESCN1CCN(c2nc3ccccc3cc2Cn2nc(-c3cccc(O)c3)c3c(N)ncnc32)CC1
InChIInChI=1S/C26H26N8O/c1-32-9-11-33(12-10-32)25-19(13-17-5-2-3-8-21(17)30-25)15-34-26-22(24(27)28-16-29-26)23(31-34)18-6-4-7-20(35)14-18/h2-8,13-14,16,35H,9-12,15H2,1H3,(H2,27,28,29)
InChIKeyIMWNFTCJHDKSGE-UHFFFAOYSA-N
XLogP3.13
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.55
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol?
The IUPAC name of 3-[4-amino-1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol (CID 58515148) is 3-[4-amino-1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol.
What is the SMILES notation for 3-[4-amino-1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol?
The canonical SMILES for 3-[4-amino-1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol is CN1CCN(c2nc3ccccc3cc2Cn2nc(-c3cccc(O)c3)c3c(N)ncnc32)CC1.
What is the InChIKey of 3-[4-amino-1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol?
The InChIKey is IMWNFTCJHDKSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N8O/c1-32-9-11-33(12-10-32)25-19(13-17-5-2-3-8-21(17)30-25)15-34-26-22(24(27)28-16-29-26)23(31-34)18-6-4-7-20(35)14-18/h2-8,13-14,16,35H,9-12,15H2,1H3,(H2,27,28,29).
What are the key properties of 3-[4-amino-1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol?
3-[4-amino-1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol has a molecular weight of 466.55 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol is sourced from PubChem (CID 58515148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).