6-(4-fluorophenyl)-1-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine

C22H22FN5O3 — CID 56689077

IUPAC6-(4-fluorophenyl)-1-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1cc(CNc2nc(-c3ccc(F)cc3)nc3c2cnn3C)cc(OC)c1OC
InChIInChI=1S/C22H22FN5O3/c1-28-22-16(12-25-28)21(26-20(27-22)14-5-7-15(23)8-6-14)24-11-13-9-17(29-2)19(31-4)18(10-13)30-3/h5-10,12H,11H2,1-4H3,(H,24,26,27)
InChIKeyIQNAYQYVGICTFF-UHFFFAOYSA-N
MW423.45 g/mol
LogP3.81
Rot. Bonds7

About 6-(4-fluorophenyl)-1-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine

6-(4-fluorophenyl)-1-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 56689077) has the molecular formula C22H22FN5O3 and a molecular weight of 423.45 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-1-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(4-fluorophenyl)-1-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID56689077
Molecular FormulaC22H22FN5O3
Molecular Weight423.45 g/mol
Exact Mass423.17
IUPAC Name6-(4-fluorophenyl)-1-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1cc(CNc2nc(-c3ccc(F)cc3)nc3c2cnn3C)cc(OC)c1OC
InChIInChI=1S/C22H22FN5O3/c1-28-22-16(12-25-28)21(26-20(27-22)14-5-7-15(23)8-6-14)24-11-13-9-17(29-2)19(31-4)18(10-13)30-3/h5-10,12H,11H2,1-4H3,(H,24,26,27)
InChIKeyIQNAYQYVGICTFF-UHFFFAOYSA-N
XLogP3.81
TPSA83.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-1-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 6-(4-fluorophenyl)-1-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 56689077) is 6-(4-fluorophenyl)-1-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 6-(4-fluorophenyl)-1-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 6-(4-fluorophenyl)-1-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine is COc1cc(CNc2nc(-c3ccc(F)cc3)nc3c2cnn3C)cc(OC)c1OC.
What is the InChIKey of 6-(4-fluorophenyl)-1-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is IQNAYQYVGICTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O3/c1-28-22-16(12-25-28)21(26-20(27-22)14-5-7-15(23)8-6-14)24-11-13-9-17(29-2)19(31-4)18(10-13)30-3/h5-10,12H,11H2,1-4H3,(H,24,26,27).
What are the key properties of 6-(4-fluorophenyl)-1-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
6-(4-fluorophenyl)-1-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 423.45 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-1-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 56689077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).