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

C20H16F3N5O — CID 15955022

IUPAC1-(2,4-dimethylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1ccc(-n2ncc3c(Nc4ccc(OC(F)(F)F)cc4)ncnc32)c(C)c1
InChIInChI=1S/C20H16F3N5O/c1-12-3-8-17(13(2)9-12)28-19-16(10-26-28)18(24-11-25-19)27-14-4-6-15(7-5-14)29-20(21,22)23/h3-11H,1-2H3,(H,24,25,27)
InChIKeyNFWDNAWWDGPOQM-UHFFFAOYSA-N
MW399.38 g/mol
LogP5.07
Rot. Bonds4

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

1-(2,4-dimethylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 15955022) has the molecular formula C20H16F3N5O and a molecular weight of 399.38 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID15955022
Molecular FormulaC20H16F3N5O
Molecular Weight399.38 g/mol
Exact Mass399.13
IUPAC Name1-(2,4-dimethylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1ccc(-n2ncc3c(Nc4ccc(OC(F)(F)F)cc4)ncnc32)c(C)c1
InChIInChI=1S/C20H16F3N5O/c1-12-3-8-17(13(2)9-12)28-19-16(10-26-28)18(24-11-25-19)27-14-4-6-15(7-5-14)29-20(21,22)23/h3-11H,1-2H3,(H,24,25,27)
InChIKeyNFWDNAWWDGPOQM-UHFFFAOYSA-N
XLogP5.07
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.38
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-(2,4-dimethylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 15955022) is 1-(2,4-dimethylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-(2,4-dimethylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine is Cc1ccc(-n2ncc3c(Nc4ccc(OC(F)(F)F)cc4)ncnc32)c(C)c1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is NFWDNAWWDGPOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5O/c1-12-3-8-17(13(2)9-12)28-19-16(10-26-28)18(24-11-25-19)27-14-4-6-15(7-5-14)29-20(21,22)23/h3-11H,1-2H3,(H,24,25,27).
What are the key properties of 1-(2,4-dimethylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
1-(2,4-dimethylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 399.38 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 15955022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).