3-[4-(3-fluorophenoxy)phenyl]-1-[(3R)-piperidin-3-yl]-2,3-dihydropyrazolo[3,4-d]pyrimidin-4-amine

C22H23FN6O — CID 122583306

IUPAC3-[4-(3-fluorophenoxy)phenyl]-1-[(3R)-piperidin-3-yl]-2,3-dihydropyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1C(c1ccc(Oc3cccc(F)c3)cc1)NN2[C@@H]1CCCNC1
InChIInChI=1S/C22H23FN6O/c23-15-3-1-5-18(11-15)30-17-8-6-14(7-9-17)20-19-21(24)26-13-27-22(19)29(28-20)16-4-2-10-25-12-16/h1,3,5-9,11,13,16,20,25,28H,2,4,10,12H2,(H2,24,26,27)/t16-,20?/m1/s1
InChIKeyUGDQUACKRLHWAN-QRIPLOBPSA-N
MW406.47 g/mol
LogP3.16
Rot. Bonds4

About 3-[4-(3-fluorophenoxy)phenyl]-1-[(3R)-piperidin-3-yl]-2,3-dihydropyrazolo[3,4-d]pyrimidin-4-amine

3-[4-(3-fluorophenoxy)phenyl]-1-[(3R)-piperidin-3-yl]-2,3-dihydropyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 122583306) has the molecular formula C22H23FN6O and a molecular weight of 406.47 g/mol. Its IUPAC name is 3-[4-(3-fluorophenoxy)phenyl]-1-[(3R)-piperidin-3-yl]-2,3-dihydropyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-[4-(3-fluorophenoxy)phenyl]-1-[(3R)-piperidin-3-yl]-2,3-dihydropyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID122583306
Molecular FormulaC22H23FN6O
Molecular Weight406.47 g/mol
Exact Mass406.19
IUPAC Name3-[4-(3-fluorophenoxy)phenyl]-1-[(3R)-piperidin-3-yl]-2,3-dihydropyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1C(c1ccc(Oc3cccc(F)c3)cc1)NN2[C@@H]1CCCNC1
InChIInChI=1S/C22H23FN6O/c23-15-3-1-5-18(11-15)30-17-8-6-14(7-9-17)20-19-21(24)26-13-27-22(19)29(28-20)16-4-2-10-25-12-16/h1,3,5-9,11,13,16,20,25,28H,2,4,10,12H2,(H2,24,26,27)/t16-,20?/m1/s1
InChIKeyUGDQUACKRLHWAN-QRIPLOBPSA-N
XLogP3.16
TPSA88.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-fluorophenoxy)phenyl]-1-[(3R)-piperidin-3-yl]-2,3-dihydropyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-[4-(3-fluorophenoxy)phenyl]-1-[(3R)-piperidin-3-yl]-2,3-dihydropyrazolo[3,4-d]pyrimidin-4-amine (CID 122583306) is 3-[4-(3-fluorophenoxy)phenyl]-1-[(3R)-piperidin-3-yl]-2,3-dihydropyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-[4-(3-fluorophenoxy)phenyl]-1-[(3R)-piperidin-3-yl]-2,3-dihydropyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-[4-(3-fluorophenoxy)phenyl]-1-[(3R)-piperidin-3-yl]-2,3-dihydropyrazolo[3,4-d]pyrimidin-4-amine is Nc1ncnc2c1C(c1ccc(Oc3cccc(F)c3)cc1)NN2[C@@H]1CCCNC1.
What is the InChIKey of 3-[4-(3-fluorophenoxy)phenyl]-1-[(3R)-piperidin-3-yl]-2,3-dihydropyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is UGDQUACKRLHWAN-QRIPLOBPSA-N. The full InChI is InChI=1S/C22H23FN6O/c23-15-3-1-5-18(11-15)30-17-8-6-14(7-9-17)20-19-21(24)26-13-27-22(19)29(28-20)16-4-2-10-25-12-16/h1,3,5-9,11,13,16,20,25,28H,2,4,10,12H2,(H2,24,26,27)/t16-,20?/m1/s1.
What are the key properties of 3-[4-(3-fluorophenoxy)phenyl]-1-[(3R)-piperidin-3-yl]-2,3-dihydropyrazolo[3,4-d]pyrimidin-4-amine?
3-[4-(3-fluorophenoxy)phenyl]-1-[(3R)-piperidin-3-yl]-2,3-dihydropyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 406.47 g/mol, XLogP of 3.16, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-fluorophenoxy)phenyl]-1-[(3R)-piperidin-3-yl]-2,3-dihydropyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 122583306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).