1-(4-methoxyphenyl)-N-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

C24H19N5O2 — CID 1069951

IUPAC1-(4-methoxyphenyl)-N-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1ccc(-n2ncc3c(Nc4ccc(Oc5ccccc5)cc4)ncnc32)cc1
InChIInChI=1S/C24H19N5O2/c1-30-19-13-9-18(10-14-19)29-24-22(15-27-29)23(25-16-26-24)28-17-7-11-21(12-8-17)31-20-5-3-2-4-6-20/h2-16H,1H3,(H,25,26,28)
InChIKeyKCGNVSJEDSXBNF-UHFFFAOYSA-N
MW409.45 g/mol
LogP5.36
Rot. Bonds6

About 1-(4-methoxyphenyl)-N-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

1-(4-methoxyphenyl)-N-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 1069951) has the molecular formula C24H19N5O2 and a molecular weight of 409.45 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-N-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-N-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID1069951
Molecular FormulaC24H19N5O2
Molecular Weight409.45 g/mol
Exact Mass409.15
IUPAC Name1-(4-methoxyphenyl)-N-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1ccc(-n2ncc3c(Nc4ccc(Oc5ccccc5)cc4)ncnc32)cc1
InChIInChI=1S/C24H19N5O2/c1-30-19-13-9-18(10-14-19)29-24-22(15-27-29)23(25-16-26-24)28-17-7-11-21(12-8-17)31-20-5-3-2-4-6-20/h2-16H,1H3,(H,25,26,28)
InChIKeyKCGNVSJEDSXBNF-UHFFFAOYSA-N
XLogP5.36
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.45
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-N-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-(4-methoxyphenyl)-N-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 1069951) is 1-(4-methoxyphenyl)-N-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-(4-methoxyphenyl)-N-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-(4-methoxyphenyl)-N-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is COc1ccc(-n2ncc3c(Nc4ccc(Oc5ccccc5)cc4)ncnc32)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-N-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is KCGNVSJEDSXBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O2/c1-30-19-13-9-18(10-14-19)29-24-22(15-27-29)23(25-16-26-24)28-17-7-11-21(12-8-17)31-20-5-3-2-4-6-20/h2-16H,1H3,(H,25,26,28).
What are the key properties of 1-(4-methoxyphenyl)-N-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
1-(4-methoxyphenyl)-N-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 409.45 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-N-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 1069951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).