N-[3-[[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetamide

C21H20N6O — CID 171352810

IUPACN-[3-[[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1cccc(Nc2ncnc3c2cnn3-c2ccc(C)cc2C)c1
InChIInChI=1S/C21H20N6O/c1-13-7-8-19(14(2)9-13)27-21-18(11-24-27)20(22-12-23-21)26-17-6-4-5-16(10-17)25-15(3)28/h4-12H,1-3H3,(H,25,28)(H,22,23,26)
InChIKeyMKBDOZRZQWGKDT-UHFFFAOYSA-N
MW372.43 g/mol
LogP4.13
Rot. Bonds4

About N-[3-[[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetamide

N-[3-[[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetamide (PubChem CID 171352810) has the molecular formula C21H20N6O and a molecular weight of 372.43 g/mol. Its IUPAC name is N-[3-[[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetamide
PubChem CID171352810
Molecular FormulaC21H20N6O
Molecular Weight372.43 g/mol
Exact Mass372.17
IUPAC NameN-[3-[[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1cccc(Nc2ncnc3c2cnn3-c2ccc(C)cc2C)c1
InChIInChI=1S/C21H20N6O/c1-13-7-8-19(14(2)9-13)27-21-18(11-24-27)20(22-12-23-21)26-17-6-4-5-16(10-17)25-15(3)28/h4-12H,1-3H3,(H,25,28)(H,22,23,26)
InChIKeyMKBDOZRZQWGKDT-UHFFFAOYSA-N
XLogP4.13
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetamide?
The IUPAC name of N-[3-[[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetamide (CID 171352810) is N-[3-[[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[3-[[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[3-[[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetamide is CC(=O)Nc1cccc(Nc2ncnc3c2cnn3-c2ccc(C)cc2C)c1.
What is the InChIKey of N-[3-[[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetamide?
The InChIKey is MKBDOZRZQWGKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O/c1-13-7-8-19(14(2)9-13)27-21-18(11-24-27)20(22-12-23-21)26-17-6-4-5-16(10-17)25-15(3)28/h4-12H,1-3H3,(H,25,28)(H,22,23,26).
What are the key properties of N-[3-[[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetamide?
N-[3-[[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetamide has a molecular weight of 372.43 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetamide is sourced from PubChem (CID 171352810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).