1-(2-chlorophenyl)-6-(2-methylpropoxymethyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine

C23H21ClF3N5O — CID 58949647

IUPAC1-(2-chlorophenyl)-6-(2-methylpropoxymethyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(C)COCc1nc(Nc2ccc(C(F)(F)F)cc2)c2cnn(-c3ccccc3Cl)c2n1
InChIInChI=1S/C23H21ClF3N5O/c1-14(2)12-33-13-20-30-21(29-16-9-7-15(8-10-16)23(25,26)27)17-11-28-32(22(17)31-20)19-6-4-3-5-18(19)24/h3-11,14H,12-13H2,1-2H3,(H,29,30,31)
InChIKeyFMCOASUOBBFEJS-UHFFFAOYSA-N
MW475.90 g/mol
LogP6.40
Rot. Bonds7

About 1-(2-chlorophenyl)-6-(2-methylpropoxymethyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine

1-(2-chlorophenyl)-6-(2-methylpropoxymethyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 58949647) has the molecular formula C23H21ClF3N5O and a molecular weight of 475.90 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-6-(2-methylpropoxymethyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-(2-chlorophenyl)-6-(2-methylpropoxymethyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID58949647
Molecular FormulaC23H21ClF3N5O
Molecular Weight475.90 g/mol
Exact Mass475.14
IUPAC Name1-(2-chlorophenyl)-6-(2-methylpropoxymethyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(C)COCc1nc(Nc2ccc(C(F)(F)F)cc2)c2cnn(-c3ccccc3Cl)c2n1
InChIInChI=1S/C23H21ClF3N5O/c1-14(2)12-33-13-20-30-21(29-16-9-7-15(8-10-16)23(25,26)27)17-11-28-32(22(17)31-20)19-6-4-3-5-18(19)24/h3-11,14H,12-13H2,1-2H3,(H,29,30,31)
InChIKeyFMCOASUOBBFEJS-UHFFFAOYSA-N
XLogP6.40
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.90
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-6-(2-methylpropoxymethyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-(2-chlorophenyl)-6-(2-methylpropoxymethyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 58949647) is 1-(2-chlorophenyl)-6-(2-methylpropoxymethyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-(2-chlorophenyl)-6-(2-methylpropoxymethyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-(2-chlorophenyl)-6-(2-methylpropoxymethyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine is CC(C)COCc1nc(Nc2ccc(C(F)(F)F)cc2)c2cnn(-c3ccccc3Cl)c2n1.
What is the InChIKey of 1-(2-chlorophenyl)-6-(2-methylpropoxymethyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is FMCOASUOBBFEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF3N5O/c1-14(2)12-33-13-20-30-21(29-16-9-7-15(8-10-16)23(25,26)27)17-11-28-32(22(17)31-20)19-6-4-3-5-18(19)24/h3-11,14H,12-13H2,1-2H3,(H,29,30,31).
What are the key properties of 1-(2-chlorophenyl)-6-(2-methylpropoxymethyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
1-(2-chlorophenyl)-6-(2-methylpropoxymethyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 475.90 g/mol, XLogP of 6.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-6-(2-methylpropoxymethyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 58949647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).