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

C19H14F3N5O — CID 42633306

IUPAC1-benzyl-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESFC(F)(F)Oc1ccc(Nc2ncnc3c2cnn3Cc2ccccc2)cc1
InChIInChI=1S/C19H14F3N5O/c20-19(21,22)28-15-8-6-14(7-9-15)26-17-16-10-25-27(18(16)24-12-23-17)11-13-4-2-1-3-5-13/h1-10,12H,11H2,(H,23,24,26)
InChIKeyHCPAYDMQUBMGRZ-UHFFFAOYSA-N
MW385.35 g/mol
LogP4.52
Rot. Bonds5

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

1-benzyl-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 42633306) has the molecular formula C19H14F3N5O and a molecular weight of 385.35 g/mol. Its IUPAC name is 1-benzyl-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-benzyl-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID42633306
Molecular FormulaC19H14F3N5O
Molecular Weight385.35 g/mol
Exact Mass385.12
IUPAC Name1-benzyl-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESFC(F)(F)Oc1ccc(Nc2ncnc3c2cnn3Cc2ccccc2)cc1
InChIInChI=1S/C19H14F3N5O/c20-19(21,22)28-15-8-6-14(7-9-15)26-17-16-10-25-27(18(16)24-12-23-17)11-13-4-2-1-3-5-13/h1-10,12H,11H2,(H,23,24,26)
InChIKeyHCPAYDMQUBMGRZ-UHFFFAOYSA-N
XLogP4.52
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.35
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-benzyl-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 42633306) is 1-benzyl-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-benzyl-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-benzyl-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine is FC(F)(F)Oc1ccc(Nc2ncnc3c2cnn3Cc2ccccc2)cc1.
What is the InChIKey of 1-benzyl-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is HCPAYDMQUBMGRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N5O/c20-19(21,22)28-15-8-6-14(7-9-15)26-17-16-10-25-27(18(16)24-12-23-17)11-13-4-2-1-3-5-13/h1-10,12H,11H2,(H,23,24,26).
What are the key properties of 1-benzyl-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
1-benzyl-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 385.35 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 42633306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).