1-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]-3-phenylpyrazolo[3,4-d]pyrimidin-4-amine

C22H20N8O — CID 51003414

IUPAC1-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]-3-phenylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1ccc(-c2cn(CCn3nc(-c4ccccc4)c4c(N)ncnc43)nn2)cc1
InChIInChI=1S/C22H20N8O/c1-31-17-9-7-15(8-10-17)18-13-29(28-26-18)11-12-30-22-19(21(23)24-14-25-22)20(27-30)16-5-3-2-4-6-16/h2-10,13-14H,11-12H2,1H3,(H2,23,24,25)
InChIKeyAUTLNQMBOOXVOP-UHFFFAOYSA-N
MW412.46 g/mol
LogP3.04
Rot. Bonds6

About 1-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]-3-phenylpyrazolo[3,4-d]pyrimidin-4-amine

1-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]-3-phenylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 51003414) has the molecular formula C22H20N8O and a molecular weight of 412.46 g/mol. Its IUPAC name is 1-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]-3-phenylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]-3-phenylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID51003414
Molecular FormulaC22H20N8O
Molecular Weight412.46 g/mol
Exact Mass412.18
IUPAC Name1-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]-3-phenylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1ccc(-c2cn(CCn3nc(-c4ccccc4)c4c(N)ncnc43)nn2)cc1
InChIInChI=1S/C22H20N8O/c1-31-17-9-7-15(8-10-17)18-13-29(28-26-18)11-12-30-22-19(21(23)24-14-25-22)20(27-30)16-5-3-2-4-6-16/h2-10,13-14H,11-12H2,1H3,(H2,23,24,25)
InChIKeyAUTLNQMBOOXVOP-UHFFFAOYSA-N
XLogP3.04
TPSA109.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]-3-phenylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]-3-phenylpyrazolo[3,4-d]pyrimidin-4-amine (CID 51003414) is 1-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]-3-phenylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]-3-phenylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]-3-phenylpyrazolo[3,4-d]pyrimidin-4-amine is COc1ccc(-c2cn(CCn3nc(-c4ccccc4)c4c(N)ncnc43)nn2)cc1.
What is the InChIKey of 1-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]-3-phenylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is AUTLNQMBOOXVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N8O/c1-31-17-9-7-15(8-10-17)18-13-29(28-26-18)11-12-30-22-19(21(23)24-14-25-22)20(27-30)16-5-3-2-4-6-16/h2-10,13-14H,11-12H2,1H3,(H2,23,24,25).
What are the key properties of 1-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]-3-phenylpyrazolo[3,4-d]pyrimidin-4-amine?
1-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]-3-phenylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 412.46 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]-3-phenylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 51003414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).