3-(4-phenoxyphenyl)-1-(1-piperidin-4-ylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidine

C27H30N6O — CID 141059419

IUPAC3-(4-phenoxyphenyl)-1-(1-piperidin-4-ylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidine
SMILESc1ccc(Oc2ccc(-c3nn(C4CCN(C5CCNCC5)CC4)c4ncncc34)cc2)cc1
InChIInChI=1S/C27H30N6O/c1-2-4-23(5-3-1)34-24-8-6-20(7-9-24)26-25-18-29-19-30-27(25)33(31-26)22-12-16-32(17-13-22)21-10-14-28-15-11-21/h1-9,18-19,21-22,28H,10-17H2
InChIKeyQCGBDYYGKRYHRG-UHFFFAOYSA-N
MW454.58 g/mol
LogP4.67
Rot. Bonds5

About 3-(4-phenoxyphenyl)-1-(1-piperidin-4-ylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidine

3-(4-phenoxyphenyl)-1-(1-piperidin-4-ylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidine (PubChem CID 141059419) has the molecular formula C27H30N6O and a molecular weight of 454.58 g/mol. Its IUPAC name is 3-(4-phenoxyphenyl)-1-(1-piperidin-4-ylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name3-(4-phenoxyphenyl)-1-(1-piperidin-4-ylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidine
PubChem CID141059419
Molecular FormulaC27H30N6O
Molecular Weight454.58 g/mol
Exact Mass454.25
IUPAC Name3-(4-phenoxyphenyl)-1-(1-piperidin-4-ylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidine
SMILESc1ccc(Oc2ccc(-c3nn(C4CCN(C5CCNCC5)CC4)c4ncncc34)cc2)cc1
InChIInChI=1S/C27H30N6O/c1-2-4-23(5-3-1)34-24-8-6-20(7-9-24)26-25-18-29-19-30-27(25)33(31-26)22-12-16-32(17-13-22)21-10-14-28-15-11-21/h1-9,18-19,21-22,28H,10-17H2
InChIKeyQCGBDYYGKRYHRG-UHFFFAOYSA-N
XLogP4.67
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-phenoxyphenyl)-1-[1-(1-piperidin-4-ylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 139945625
1-[(3R)-1-ethylpyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidine
CID 130426717
3-(4-phenoxyphenyl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrazolo[3,4-d]pyrimidine
CID 130426843
3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine
CID 130427009
1-[4-[4-(azetidin-3-yl)piperazin-1-yl]cyclohexyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 162719607
4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]cyclohexan-1-one
CID 155345601
1-[1-[2-(azetidin-3-yl)-2-azaspiro[3.5]nonan-7-yl]piperidin-4-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 155345432
3-(4-phenoxyphenyl)-1-[1-[[1-(piperidin-4-ylmethyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 167479993
ethane;1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidine
CID 161118826
1-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)cyclohexyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 162719641
3-[4-(2-fluorophenoxy)phenyl]-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 162434024
3-[3-[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]azetidin-1-yl]azetidin-1-yl]azetidine-1-carboxylic acid
CID 172775846

Frequently Asked Questions

What is the IUPAC name of 3-(4-phenoxyphenyl)-1-(1-piperidin-4-ylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 3-(4-phenoxyphenyl)-1-(1-piperidin-4-ylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidine (CID 141059419) is 3-(4-phenoxyphenyl)-1-(1-piperidin-4-ylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 3-(4-phenoxyphenyl)-1-(1-piperidin-4-ylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 3-(4-phenoxyphenyl)-1-(1-piperidin-4-ylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidine is c1ccc(Oc2ccc(-c3nn(C4CCN(C5CCNCC5)CC4)c4ncncc34)cc2)cc1.
What is the InChIKey of 3-(4-phenoxyphenyl)-1-(1-piperidin-4-ylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidine?
The InChIKey is QCGBDYYGKRYHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O/c1-2-4-23(5-3-1)34-24-8-6-20(7-9-24)26-25-18-29-19-30-27(25)33(31-26)22-12-16-32(17-13-22)21-10-14-28-15-11-21/h1-9,18-19,21-22,28H,10-17H2.
What are the key properties of 3-(4-phenoxyphenyl)-1-(1-piperidin-4-ylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidine?
3-(4-phenoxyphenyl)-1-(1-piperidin-4-ylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidine has a molecular weight of 454.58 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenoxyphenyl)-1-(1-piperidin-4-ylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 141059419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).