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

C14H14N6O — CID 4969856

IUPACN-[4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2ncnc3c2cnn3C)cc1
InChIInChI=1S/C14H14N6O/c1-9(21)18-10-3-5-11(6-4-10)19-13-12-7-17-20(2)14(12)16-8-15-13/h3-8H,1-2H3,(H,18,21)(H,15,16,19)
InChIKeyKSBJDJLTWNFXGG-UHFFFAOYSA-N
MW282.31 g/mol
LogP2.07
Rot. Bonds3

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

N-[4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]acetamide (PubChem CID 4969856) has the molecular formula C14H14N6O and a molecular weight of 282.31 g/mol. Its IUPAC name is N-[4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]acetamide
PubChem CID4969856
Molecular FormulaC14H14N6O
Molecular Weight282.31 g/mol
Exact Mass282.12
IUPAC NameN-[4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2ncnc3c2cnn3C)cc1
InChIInChI=1S/C14H14N6O/c1-9(21)18-10-3-5-11(6-4-10)19-13-12-7-17-20(2)14(12)16-8-15-13/h3-8H,1-2H3,(H,18,21)(H,15,16,19)
InChIKeyKSBJDJLTWNFXGG-UHFFFAOYSA-N
XLogP2.07
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]acetamide?
The IUPAC name of N-[4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]acetamide (CID 4969856) is N-[4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]acetamide.
What is the SMILES notation for N-[4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]acetamide?
The canonical SMILES for N-[4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]acetamide is CC(=O)Nc1ccc(Nc2ncnc3c2cnn3C)cc1.
What is the InChIKey of N-[4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]acetamide?
The InChIKey is KSBJDJLTWNFXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N6O/c1-9(21)18-10-3-5-11(6-4-10)19-13-12-7-17-20(2)14(12)16-8-15-13/h3-8H,1-2H3,(H,18,21)(H,15,16,19).
What are the key properties of N-[4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]acetamide?
N-[4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]acetamide has a molecular weight of 282.31 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]acetamide is sourced from PubChem (CID 4969856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).