3-(4-chlorophenyl)-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine

C20H26ClN5O4 — CID 59633694

IUPAC3-(4-chlorophenyl)-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOCCOCCOCCOCCn1nc(-c2ccc(Cl)cc2)c2c(N)ncnc21
InChIInChI=1S/C20H26ClN5O4/c1-27-8-9-29-12-13-30-11-10-28-7-6-26-20-17(19(22)23-14-24-20)18(25-26)15-2-4-16(21)5-3-15/h2-5,14H,6-13H2,1H3,(H2,22,23,24)
InChIKeyGOUZNBSZPALQDW-UHFFFAOYSA-N
MW435.91 g/mol
LogP2.43
Rot. Bonds13

About 3-(4-chlorophenyl)-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine

3-(4-chlorophenyl)-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 59633694) has the molecular formula C20H26ClN5O4 and a molecular weight of 435.91 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID59633694
Molecular FormulaC20H26ClN5O4
Molecular Weight435.91 g/mol
Exact Mass435.17
IUPAC Name3-(4-chlorophenyl)-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOCCOCCOCCOCCn1nc(-c2ccc(Cl)cc2)c2c(N)ncnc21
InChIInChI=1S/C20H26ClN5O4/c1-27-8-9-29-12-13-30-11-10-28-7-6-26-20-17(19(22)23-14-24-20)18(25-26)15-2-4-16(21)5-3-15/h2-5,14H,6-13H2,1H3,(H2,22,23,24)
InChIKeyGOUZNBSZPALQDW-UHFFFAOYSA-N
XLogP2.43
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.91
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-(4-chlorophenyl)-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 59633694) is 3-(4-chlorophenyl)-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-(4-chlorophenyl)-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-(4-chlorophenyl)-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine is COCCOCCOCCOCCn1nc(-c2ccc(Cl)cc2)c2c(N)ncnc21.
What is the InChIKey of 3-(4-chlorophenyl)-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is GOUZNBSZPALQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN5O4/c1-27-8-9-29-12-13-30-11-10-28-7-6-26-20-17(19(22)23-14-24-20)18(25-26)15-2-4-16(21)5-3-15/h2-5,14H,6-13H2,1H3,(H2,22,23,24).
What are the key properties of 3-(4-chlorophenyl)-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine?
3-(4-chlorophenyl)-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 435.91 g/mol, XLogP of 2.43, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 59633694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).