3-[2-(4-methylpiperazin-1-yl)ethoxy]-N-[3-methyl-4-(pyridin-2-ylmethoxy)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine

C25H30N8O2 — CID 11525759

IUPAC3-[2-(4-methylpiperazin-1-yl)ethoxy]-N-[3-methyl-4-(pyridin-2-ylmethoxy)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
SMILESCc1cc(Nc2ncnc3[nH]nc(OCCN4CCN(C)CC4)c23)ccc1OCc1ccccn1
InChIInChI=1S/C25H30N8O2/c1-18-15-19(6-7-21(18)35-16-20-5-3-4-8-26-20)29-23-22-24(28-17-27-23)30-31-25(22)34-14-13-33-11-9-32(2)10-12-33/h3-8,15,17H,9-14,16H2,1-2H3,(H2,27,28,29,30,31)
InChIKeyIUVOKGOLFAETBO-UHFFFAOYSA-N
MW474.57 g/mol
LogP3.01
Rot. Bonds9

About 3-[2-(4-methylpiperazin-1-yl)ethoxy]-N-[3-methyl-4-(pyridin-2-ylmethoxy)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine

3-[2-(4-methylpiperazin-1-yl)ethoxy]-N-[3-methyl-4-(pyridin-2-ylmethoxy)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine (PubChem CID 11525759) has the molecular formula C25H30N8O2 and a molecular weight of 474.57 g/mol. Its IUPAC name is 3-[2-(4-methylpiperazin-1-yl)ethoxy]-N-[3-methyl-4-(pyridin-2-ylmethoxy)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-[2-(4-methylpiperazin-1-yl)ethoxy]-N-[3-methyl-4-(pyridin-2-ylmethoxy)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
PubChem CID11525759
Molecular FormulaC25H30N8O2
Molecular Weight474.57 g/mol
Exact Mass474.25
IUPAC Name3-[2-(4-methylpiperazin-1-yl)ethoxy]-N-[3-methyl-4-(pyridin-2-ylmethoxy)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
SMILESCc1cc(Nc2ncnc3[nH]nc(OCCN4CCN(C)CC4)c23)ccc1OCc1ccccn1
InChIInChI=1S/C25H30N8O2/c1-18-15-19(6-7-21(18)35-16-20-5-3-4-8-26-20)29-23-22-24(28-17-27-23)30-31-25(22)34-14-13-33-11-9-32(2)10-12-33/h3-8,15,17H,9-14,16H2,1-2H3,(H2,27,28,29,30,31)
InChIKeyIUVOKGOLFAETBO-UHFFFAOYSA-N
XLogP3.01
TPSA104.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylpiperazin-1-yl)ethoxy]-N-[3-methyl-4-(pyridin-2-ylmethoxy)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
The IUPAC name of 3-[2-(4-methylpiperazin-1-yl)ethoxy]-N-[3-methyl-4-(pyridin-2-ylmethoxy)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine (CID 11525759) is 3-[2-(4-methylpiperazin-1-yl)ethoxy]-N-[3-methyl-4-(pyridin-2-ylmethoxy)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-[2-(4-methylpiperazin-1-yl)ethoxy]-N-[3-methyl-4-(pyridin-2-ylmethoxy)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-[2-(4-methylpiperazin-1-yl)ethoxy]-N-[3-methyl-4-(pyridin-2-ylmethoxy)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine is Cc1cc(Nc2ncnc3[nH]nc(OCCN4CCN(C)CC4)c23)ccc1OCc1ccccn1.
What is the InChIKey of 3-[2-(4-methylpiperazin-1-yl)ethoxy]-N-[3-methyl-4-(pyridin-2-ylmethoxy)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
The InChIKey is IUVOKGOLFAETBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O2/c1-18-15-19(6-7-21(18)35-16-20-5-3-4-8-26-20)29-23-22-24(28-17-27-23)30-31-25(22)34-14-13-33-11-9-32(2)10-12-33/h3-8,15,17H,9-14,16H2,1-2H3,(H2,27,28,29,30,31).
What are the key properties of 3-[2-(4-methylpiperazin-1-yl)ethoxy]-N-[3-methyl-4-(pyridin-2-ylmethoxy)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
3-[2-(4-methylpiperazin-1-yl)ethoxy]-N-[3-methyl-4-(pyridin-2-ylmethoxy)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine has a molecular weight of 474.57 g/mol, XLogP of 3.01, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylpiperazin-1-yl)ethoxy]-N-[3-methyl-4-(pyridin-2-ylmethoxy)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 11525759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).