3-(4-phenoxyphenyl)-1-[1-[[1-(piperidin-4-ylmethyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine

C33H42N8O — CID 167479993

IUPAC3-(4-phenoxyphenyl)-1-[1-[[1-(piperidin-4-ylmethyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCN(CC2CCN(CC3CCNCC3)C2)CC1
InChIInChI=1S/C33H42N8O/c34-32-30-31(26-6-8-29(9-7-26)42-28-4-2-1-3-5-28)38-41(33(30)37-23-36-32)27-13-18-39(19-14-27)21-25-12-17-40(22-25)20-24-10-15-35-16-11-24/h1-9,23-25,27,35H,10-22H2,(H2,34,36,37)
InChIKeyKUXLZFOUDJTRRM-UHFFFAOYSA-N
MW566.75 g/mol
LogP4.83
Rot. Bonds8

About 3-(4-phenoxyphenyl)-1-[1-[[1-(piperidin-4-ylmethyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine

3-(4-phenoxyphenyl)-1-[1-[[1-(piperidin-4-ylmethyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 167479993) has the molecular formula C33H42N8O and a molecular weight of 566.75 g/mol. Its IUPAC name is 3-(4-phenoxyphenyl)-1-[1-[[1-(piperidin-4-ylmethyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-(4-phenoxyphenyl)-1-[1-[[1-(piperidin-4-ylmethyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID167479993
Molecular FormulaC33H42N8O
Molecular Weight566.75 g/mol
Exact Mass566.35
IUPAC Name3-(4-phenoxyphenyl)-1-[1-[[1-(piperidin-4-ylmethyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCN(CC2CCN(CC3CCNCC3)C2)CC1
InChIInChI=1S/C33H42N8O/c34-32-30-31(26-6-8-29(9-7-26)42-28-4-2-1-3-5-28)38-41(33(30)37-23-36-32)27-13-18-39(19-14-27)21-25-12-17-40(22-25)20-24-10-15-35-16-11-24/h1-9,23-25,27,35H,10-22H2,(H2,34,36,37)
InChIKeyKUXLZFOUDJTRRM-UHFFFAOYSA-N
XLogP4.83
TPSA97.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.75
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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
3-[4-[4-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]piperidin-1-yl]-2,2-dimethylpropanoic acid
CID 155345536
1-[4-[4-[[4-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]pyrimidine-2,4-dione
CID 170158111
1-(1-methylazetidin-3-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 163550222
1-[4-[4-(azetidin-3-yl)piperazin-1-yl]cyclohexyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 162719607
5-[3-[[3-[[(3S)-3-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]methyl]azetidin-1-yl]methyl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167479996
3-(4-phenoxyphenyl)-1-[1-[2-(2-propoxyethoxy)ethyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 167479991
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
4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]cyclohexan-1-one
CID 155345601
tert-butyl 4-[[1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 162719606
3-[4-(2-fluorophenoxy)phenyl]-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 162434024
1-(aminomethyl)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol
CID 22346833

Frequently Asked Questions

What is the IUPAC name of 3-(4-phenoxyphenyl)-1-[1-[[1-(piperidin-4-ylmethyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 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) is 3-(4-phenoxyphenyl)-1-[1-[[1-(piperidin-4-ylmethyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-(4-phenoxyphenyl)-1-[1-[[1-(piperidin-4-ylmethyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-(4-phenoxyphenyl)-1-[1-[[1-(piperidin-4-ylmethyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCN(CC2CCN(CC3CCNCC3)C2)CC1.
What is the InChIKey of 3-(4-phenoxyphenyl)-1-[1-[[1-(piperidin-4-ylmethyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is KUXLZFOUDJTRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N8O/c34-32-30-31(26-6-8-29(9-7-26)42-28-4-2-1-3-5-28)38-41(33(30)37-23-36-32)27-13-18-39(19-14-27)21-25-12-17-40(22-25)20-24-10-15-35-16-11-24/h1-9,23-25,27,35H,10-22H2,(H2,34,36,37).
What are the key properties of 3-(4-phenoxyphenyl)-1-[1-[[1-(piperidin-4-ylmethyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
3-(4-phenoxyphenyl)-1-[1-[[1-(piperidin-4-ylmethyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 566.75 g/mol, XLogP of 4.83, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenoxyphenyl)-1-[1-[[1-(piperidin-4-ylmethyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 167479993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).