3-(4-phenoxyphenyl)-1-[(3R)-1-propylsulfonylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine

C25H28N6O3S — CID 122432610

IUPAC3-(4-phenoxyphenyl)-1-[(3R)-1-propylsulfonylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCCS(=O)(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C25H28N6O3S/c1-2-15-35(32,33)30-14-6-7-19(16-30)31-25-22(24(26)27-17-28-25)23(29-31)18-10-12-21(13-11-18)34-20-8-4-3-5-9-20/h3-5,8-13,17,19H,2,6-7,14-16H2,1H3,(H2,26,27,28)/t19-/m1/s1
InChIKeyPFOJTWYKHXUHOF-LJQANCHMSA-N
MW492.61 g/mol
LogP4.24
Rot. Bonds7

About 3-(4-phenoxyphenyl)-1-[(3R)-1-propylsulfonylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine

3-(4-phenoxyphenyl)-1-[(3R)-1-propylsulfonylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 122432610) has the molecular formula C25H28N6O3S and a molecular weight of 492.61 g/mol. Its IUPAC name is 3-(4-phenoxyphenyl)-1-[(3R)-1-propylsulfonylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-(4-phenoxyphenyl)-1-[(3R)-1-propylsulfonylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID122432610
Molecular FormulaC25H28N6O3S
Molecular Weight492.61 g/mol
Exact Mass492.19
IUPAC Name3-(4-phenoxyphenyl)-1-[(3R)-1-propylsulfonylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCCS(=O)(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C25H28N6O3S/c1-2-15-35(32,33)30-14-6-7-19(16-30)31-25-22(24(26)27-17-28-25)23(29-31)18-10-12-21(13-11-18)34-20-8-4-3-5-9-20/h3-5,8-13,17,19H,2,6-7,14-16H2,1H3,(H2,26,27,28)/t19-/m1/s1
InChIKeyPFOJTWYKHXUHOF-LJQANCHMSA-N
XLogP4.24
TPSA116.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.61
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(4-phenoxyphenyl)-1-[(3R)-1-propylsulfonylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-(4-phenoxyphenyl)-1-[(3R)-1-propylsulfonylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 122432610) is 3-(4-phenoxyphenyl)-1-[(3R)-1-propylsulfonylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-(4-phenoxyphenyl)-1-[(3R)-1-propylsulfonylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-(4-phenoxyphenyl)-1-[(3R)-1-propylsulfonylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine is CCCS(=O)(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.
What is the InChIKey of 3-(4-phenoxyphenyl)-1-[(3R)-1-propylsulfonylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is PFOJTWYKHXUHOF-LJQANCHMSA-N. The full InChI is InChI=1S/C25H28N6O3S/c1-2-15-35(32,33)30-14-6-7-19(16-30)31-25-22(24(26)27-17-28-25)23(29-31)18-10-12-21(13-11-18)34-20-8-4-3-5-9-20/h3-5,8-13,17,19H,2,6-7,14-16H2,1H3,(H2,26,27,28)/t19-/m1/s1.
What are the key properties of 3-(4-phenoxyphenyl)-1-[(3R)-1-propylsulfonylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
3-(4-phenoxyphenyl)-1-[(3R)-1-propylsulfonylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 492.61 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenoxyphenyl)-1-[(3R)-1-propylsulfonylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 122432610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).