3-(4-chlorophenyl)-1-[3-[3-[(3-phenylphenyl)methyl]triazol-4-yl]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine

C32H23ClN8 — CID 73349077

IUPAC3-(4-chlorophenyl)-1-[3-[3-[(3-phenylphenyl)methyl]triazol-4-yl]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1ccc(Cl)cc1)nn2-c1cccc(-c2cnnn2Cc2cccc(-c3ccccc3)c2)c1
InChIInChI=1S/C32H23ClN8/c33-26-14-12-23(13-15-26)30-29-31(34)35-20-36-32(29)41(38-30)27-11-5-10-25(17-27)28-18-37-39-40(28)19-21-6-4-9-24(16-21)22-7-2-1-3-8-22/h1-18,20H,19H2,(H2,34,35,36)
InChIKeyUHIZYQVRKSWIFO-UHFFFAOYSA-N
MW555.05 g/mol
LogP6.69
Rot. Bonds6

About 3-(4-chlorophenyl)-1-[3-[3-[(3-phenylphenyl)methyl]triazol-4-yl]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine

3-(4-chlorophenyl)-1-[3-[3-[(3-phenylphenyl)methyl]triazol-4-yl]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 73349077) has the molecular formula C32H23ClN8 and a molecular weight of 555.05 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[3-[3-[(3-phenylphenyl)methyl]triazol-4-yl]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-[3-[3-[(3-phenylphenyl)methyl]triazol-4-yl]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID73349077
Molecular FormulaC32H23ClN8
Molecular Weight555.05 g/mol
Exact Mass554.17
IUPAC Name3-(4-chlorophenyl)-1-[3-[3-[(3-phenylphenyl)methyl]triazol-4-yl]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1ccc(Cl)cc1)nn2-c1cccc(-c2cnnn2Cc2cccc(-c3ccccc3)c2)c1
InChIInChI=1S/C32H23ClN8/c33-26-14-12-23(13-15-26)30-29-31(34)35-20-36-32(29)41(38-30)27-11-5-10-25(17-27)28-18-37-39-40(28)19-21-6-4-9-24(16-21)22-7-2-1-3-8-22/h1-18,20H,19H2,(H2,34,35,36)
InChIKeyUHIZYQVRKSWIFO-UHFFFAOYSA-N
XLogP6.69
TPSA100.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.05
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[3-[3-[(3-phenylphenyl)methyl]triazol-4-yl]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-(4-chlorophenyl)-1-[3-[3-[(3-phenylphenyl)methyl]triazol-4-yl]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 73349077) is 3-(4-chlorophenyl)-1-[3-[3-[(3-phenylphenyl)methyl]triazol-4-yl]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-(4-chlorophenyl)-1-[3-[3-[(3-phenylphenyl)methyl]triazol-4-yl]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-(4-chlorophenyl)-1-[3-[3-[(3-phenylphenyl)methyl]triazol-4-yl]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine is Nc1ncnc2c1c(-c1ccc(Cl)cc1)nn2-c1cccc(-c2cnnn2Cc2cccc(-c3ccccc3)c2)c1.
What is the InChIKey of 3-(4-chlorophenyl)-1-[3-[3-[(3-phenylphenyl)methyl]triazol-4-yl]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is UHIZYQVRKSWIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23ClN8/c33-26-14-12-23(13-15-26)30-29-31(34)35-20-36-32(29)41(38-30)27-11-5-10-25(17-27)28-18-37-39-40(28)19-21-6-4-9-24(16-21)22-7-2-1-3-8-22/h1-18,20H,19H2,(H2,34,35,36).
What are the key properties of 3-(4-chlorophenyl)-1-[3-[3-[(3-phenylphenyl)methyl]triazol-4-yl]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
3-(4-chlorophenyl)-1-[3-[3-[(3-phenylphenyl)methyl]triazol-4-yl]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 555.05 g/mol, XLogP of 6.69, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-[3-[3-[(3-phenylphenyl)methyl]triazol-4-yl]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 73349077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).