N-benzyl-4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide

C26H22N6O — CID 23400222

IUPACN-benzyl-4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
SMILESCc1ccc(C(=O)NCc2ccccc2)cc1Nc1ncnc2c1cnn2-c1ccccc1
InChIInChI=1S/C26H22N6O/c1-18-12-13-20(26(33)27-15-19-8-4-2-5-9-19)14-23(18)31-24-22-16-30-32(25(22)29-17-28-24)21-10-6-3-7-11-21/h2-14,16-17H,15H2,1H3,(H,27,33)(H,28,29,31)
InChIKeyFMTBYGXVEULISJ-UHFFFAOYSA-N
MW434.50 g/mol
LogP4.80
Rot. Bonds6

About N-benzyl-4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide

N-benzyl-4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide (PubChem CID 23400222) has the molecular formula C26H22N6O and a molecular weight of 434.50 g/mol. Its IUPAC name is N-benzyl-4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide.

Molecular Properties

Compound NameN-benzyl-4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
PubChem CID23400222
Molecular FormulaC26H22N6O
Molecular Weight434.50 g/mol
Exact Mass434.19
IUPAC NameN-benzyl-4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
SMILESCc1ccc(C(=O)NCc2ccccc2)cc1Nc1ncnc2c1cnn2-c1ccccc1
InChIInChI=1S/C26H22N6O/c1-18-12-13-20(26(33)27-15-19-8-4-2-5-9-19)14-23(18)31-24-22-16-30-32(25(22)29-17-28-24)21-10-6-3-7-11-21/h2-14,16-17H,15H2,1H3,(H,27,33)(H,28,29,31)
InChIKeyFMTBYGXVEULISJ-UHFFFAOYSA-N
XLogP4.80
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide?
The IUPAC name of N-benzyl-4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide (CID 23400222) is N-benzyl-4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide.
What is the SMILES notation for N-benzyl-4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide?
The canonical SMILES for N-benzyl-4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide is Cc1ccc(C(=O)NCc2ccccc2)cc1Nc1ncnc2c1cnn2-c1ccccc1.
What is the InChIKey of N-benzyl-4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide?
The InChIKey is FMTBYGXVEULISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O/c1-18-12-13-20(26(33)27-15-19-8-4-2-5-9-19)14-23(18)31-24-22-16-30-32(25(22)29-17-28-24)21-10-6-3-7-11-21/h2-14,16-17H,15H2,1H3,(H,27,33)(H,28,29,31).
What are the key properties of N-benzyl-4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide?
N-benzyl-4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide has a molecular weight of 434.50 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide is sourced from PubChem (CID 23400222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).