1-(2,4-dimethylphenyl)-N-[4-(1,3-oxazol-5-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine

C22H18N6O — CID 15955015

IUPAC1-(2,4-dimethylphenyl)-N-[4-(1,3-oxazol-5-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1ccc(-n2ncc3c(Nc4ccc(-c5cnco5)cc4)ncnc32)c(C)c1
InChIInChI=1S/C22H18N6O/c1-14-3-8-19(15(2)9-14)28-22-18(10-26-28)21(24-12-25-22)27-17-6-4-16(5-7-17)20-11-23-13-29-20/h3-13H,1-2H3,(H,24,25,27)
InChIKeyXVUOODZYHFUBDL-UHFFFAOYSA-N
MW382.43 g/mol
LogP4.83
Rot. Bonds4

About 1-(2,4-dimethylphenyl)-N-[4-(1,3-oxazol-5-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine

1-(2,4-dimethylphenyl)-N-[4-(1,3-oxazol-5-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 15955015) has the molecular formula C22H18N6O and a molecular weight of 382.43 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-N-[4-(1,3-oxazol-5-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-N-[4-(1,3-oxazol-5-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID15955015
Molecular FormulaC22H18N6O
Molecular Weight382.43 g/mol
Exact Mass382.15
IUPAC Name1-(2,4-dimethylphenyl)-N-[4-(1,3-oxazol-5-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1ccc(-n2ncc3c(Nc4ccc(-c5cnco5)cc4)ncnc32)c(C)c1
InChIInChI=1S/C22H18N6O/c1-14-3-8-19(15(2)9-14)28-22-18(10-26-28)21(24-12-25-22)27-17-6-4-16(5-7-17)20-11-23-13-29-20/h3-13H,1-2H3,(H,24,25,27)
InChIKeyXVUOODZYHFUBDL-UHFFFAOYSA-N
XLogP4.83
TPSA81.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-N-[4-(1,3-oxazol-5-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-(2,4-dimethylphenyl)-N-[4-(1,3-oxazol-5-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 15955015) is 1-(2,4-dimethylphenyl)-N-[4-(1,3-oxazol-5-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-N-[4-(1,3-oxazol-5-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-(2,4-dimethylphenyl)-N-[4-(1,3-oxazol-5-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine is Cc1ccc(-n2ncc3c(Nc4ccc(-c5cnco5)cc4)ncnc32)c(C)c1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-N-[4-(1,3-oxazol-5-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is XVUOODZYHFUBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O/c1-14-3-8-19(15(2)9-14)28-22-18(10-26-28)21(24-12-25-22)27-17-6-4-16(5-7-17)20-11-23-13-29-20/h3-13H,1-2H3,(H,24,25,27).
What are the key properties of 1-(2,4-dimethylphenyl)-N-[4-(1,3-oxazol-5-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
1-(2,4-dimethylphenyl)-N-[4-(1,3-oxazol-5-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 382.43 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-N-[4-(1,3-oxazol-5-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 15955015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).