1-[(3-ethoxyphenyl)methyl]-4-(4-hydroxypiperazin-1-yl)pyrazolo[5,4-d]pyrimidine

C18H22N6O2 — CID 142925913

IUPAC1-[(3-ethoxyphenyl)methyl]-4-(4-hydroxypiperazin-1-yl)pyrazolo[5,4-d]pyrimidine
SMILESCCOc1cccc(Cn2ncc3c(N4CCN(O)CC4)ncnc32)c1
InChIInChI=1S/C18H22N6O2/c1-2-26-15-5-3-4-14(10-15)12-24-18-16(11-21-24)17(19-13-20-18)22-6-8-23(25)9-7-22/h3-5,10-11,13,25H,2,6-9,12H2,1H3
InChIKeyZAUABVODSFVIRM-UHFFFAOYSA-N
MW354.41 g/mol
LogP1.78
Rot. Bonds5

About 1-[(3-ethoxyphenyl)methyl]-4-(4-hydroxypiperazin-1-yl)pyrazolo[5,4-d]pyrimidine

1-[(3-ethoxyphenyl)methyl]-4-(4-hydroxypiperazin-1-yl)pyrazolo[5,4-d]pyrimidine (PubChem CID 142925913) has the molecular formula C18H22N6O2 and a molecular weight of 354.41 g/mol. Its IUPAC name is 1-[(3-ethoxyphenyl)methyl]-4-(4-hydroxypiperazin-1-yl)pyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name1-[(3-ethoxyphenyl)methyl]-4-(4-hydroxypiperazin-1-yl)pyrazolo[5,4-d]pyrimidine
PubChem CID142925913
Molecular FormulaC18H22N6O2
Molecular Weight354.41 g/mol
Exact Mass354.18
IUPAC Name1-[(3-ethoxyphenyl)methyl]-4-(4-hydroxypiperazin-1-yl)pyrazolo[5,4-d]pyrimidine
SMILESCCOc1cccc(Cn2ncc3c(N4CCN(O)CC4)ncnc32)c1
InChIInChI=1S/C18H22N6O2/c1-2-26-15-5-3-4-14(10-15)12-24-18-16(11-21-24)17(19-13-20-18)22-6-8-23(25)9-7-22/h3-5,10-11,13,25H,2,6-9,12H2,1H3
InChIKeyZAUABVODSFVIRM-UHFFFAOYSA-N
XLogP1.78
TPSA79.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethoxyphenyl)methyl]-4-(4-hydroxypiperazin-1-yl)pyrazolo[5,4-d]pyrimidine?
The IUPAC name of 1-[(3-ethoxyphenyl)methyl]-4-(4-hydroxypiperazin-1-yl)pyrazolo[5,4-d]pyrimidine (CID 142925913) is 1-[(3-ethoxyphenyl)methyl]-4-(4-hydroxypiperazin-1-yl)pyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 1-[(3-ethoxyphenyl)methyl]-4-(4-hydroxypiperazin-1-yl)pyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 1-[(3-ethoxyphenyl)methyl]-4-(4-hydroxypiperazin-1-yl)pyrazolo[5,4-d]pyrimidine is CCOc1cccc(Cn2ncc3c(N4CCN(O)CC4)ncnc32)c1.
What is the InChIKey of 1-[(3-ethoxyphenyl)methyl]-4-(4-hydroxypiperazin-1-yl)pyrazolo[5,4-d]pyrimidine?
The InChIKey is ZAUABVODSFVIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O2/c1-2-26-15-5-3-4-14(10-15)12-24-18-16(11-21-24)17(19-13-20-18)22-6-8-23(25)9-7-22/h3-5,10-11,13,25H,2,6-9,12H2,1H3.
What are the key properties of 1-[(3-ethoxyphenyl)methyl]-4-(4-hydroxypiperazin-1-yl)pyrazolo[5,4-d]pyrimidine?
1-[(3-ethoxyphenyl)methyl]-4-(4-hydroxypiperazin-1-yl)pyrazolo[5,4-d]pyrimidine has a molecular weight of 354.41 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethoxyphenyl)methyl]-4-(4-hydroxypiperazin-1-yl)pyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 142925913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).