2-[4-[(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]triazol-1-yl]-1-phenylethanone

C22H18N8O — CID 53322859

IUPAC2-[4-[(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]triazol-1-yl]-1-phenylethanone
SMILESNc1ncnc2c1c(-c1ccccc1)nn2Cc1cn(CC(=O)c2ccccc2)nn1
InChIInChI=1S/C22H18N8O/c23-21-19-20(16-9-5-2-6-10-16)27-30(22(19)25-14-24-21)12-17-11-29(28-26-17)13-18(31)15-7-3-1-4-8-15/h1-11,14H,12-13H2,(H2,23,24,25)
InChIKeyKSOPGDIBUHSBDO-UHFFFAOYSA-N
MW410.44 g/mol
LogP2.60
Rot. Bonds6

About 2-[4-[(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]triazol-1-yl]-1-phenylethanone

2-[4-[(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]triazol-1-yl]-1-phenylethanone (PubChem CID 53322859) has the molecular formula C22H18N8O and a molecular weight of 410.44 g/mol. Its IUPAC name is 2-[4-[(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]triazol-1-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[4-[(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]triazol-1-yl]-1-phenylethanone
PubChem CID53322859
Molecular FormulaC22H18N8O
Molecular Weight410.44 g/mol
Exact Mass410.16
IUPAC Name2-[4-[(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]triazol-1-yl]-1-phenylethanone
SMILESNc1ncnc2c1c(-c1ccccc1)nn2Cc1cn(CC(=O)c2ccccc2)nn1
InChIInChI=1S/C22H18N8O/c23-21-19-20(16-9-5-2-6-10-16)27-30(22(19)25-14-24-21)12-17-11-29(28-26-17)13-18(31)15-7-3-1-4-8-15/h1-11,14H,12-13H2,(H2,23,24,25)
InChIKeyKSOPGDIBUHSBDO-UHFFFAOYSA-N
XLogP2.60
TPSA117.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]triazol-1-yl]-1-phenylethanone?
The IUPAC name of 2-[4-[(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]triazol-1-yl]-1-phenylethanone (CID 53322859) is 2-[4-[(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]triazol-1-yl]-1-phenylethanone.
What is the SMILES notation for 2-[4-[(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]triazol-1-yl]-1-phenylethanone?
The canonical SMILES for 2-[4-[(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]triazol-1-yl]-1-phenylethanone is Nc1ncnc2c1c(-c1ccccc1)nn2Cc1cn(CC(=O)c2ccccc2)nn1.
What is the InChIKey of 2-[4-[(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]triazol-1-yl]-1-phenylethanone?
The InChIKey is KSOPGDIBUHSBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N8O/c23-21-19-20(16-9-5-2-6-10-16)27-30(22(19)25-14-24-21)12-17-11-29(28-26-17)13-18(31)15-7-3-1-4-8-15/h1-11,14H,12-13H2,(H2,23,24,25).
What are the key properties of 2-[4-[(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]triazol-1-yl]-1-phenylethanone?
2-[4-[(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]triazol-1-yl]-1-phenylethanone has a molecular weight of 410.44 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]triazol-1-yl]-1-phenylethanone is sourced from PubChem (CID 53322859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).