[3-[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]pyrrol-1-yl]azetidin-1-yl] 2,2-dimethylpropanoate

C34H38N8O3 — CID 155345468

IUPAC[3-[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]pyrrol-1-yl]azetidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CC(n2ccc(N3CCC(n4nc(-c5ccc(Oc6ccccc6)cc5)c5c(N)ncnc54)CC3)c2)C1
InChIInChI=1S/C34H38N8O3/c1-34(2,3)33(43)45-41-20-26(21-41)40-18-15-25(19-40)39-16-13-24(14-17-39)42-32-29(31(35)36-22-37-32)30(38-42)23-9-11-28(12-10-23)44-27-7-5-4-6-8-27/h4-12,15,18-19,22,24,26H,13-14,16-17,20-21H2,1-3H3,(H2,35,36,37)
InChIKeyLHURODUOSPVAHK-UHFFFAOYSA-N
MW606.73 g/mol
LogP5.87
Rot. Bonds7

About [3-[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]pyrrol-1-yl]azetidin-1-yl] 2,2-dimethylpropanoate

[3-[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]pyrrol-1-yl]azetidin-1-yl] 2,2-dimethylpropanoate (PubChem CID 155345468) has the molecular formula C34H38N8O3 and a molecular weight of 606.73 g/mol. Its IUPAC name is [3-[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]pyrrol-1-yl]azetidin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3-[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]pyrrol-1-yl]azetidin-1-yl] 2,2-dimethylpropanoate
PubChem CID155345468
Molecular FormulaC34H38N8O3
Molecular Weight606.73 g/mol
Exact Mass606.31
IUPAC Name[3-[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]pyrrol-1-yl]azetidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CC(n2ccc(N3CCC(n4nc(-c5ccc(Oc6ccccc6)cc5)c5c(N)ncnc54)CC3)c2)C1
InChIInChI=1S/C34H38N8O3/c1-34(2,3)33(43)45-41-20-26(21-41)40-18-15-25(19-40)39-16-13-24(14-17-39)42-32-29(31(35)36-22-37-32)30(38-42)23-9-11-28(12-10-23)44-27-7-5-4-6-8-27/h4-12,15,18-19,22,24,26H,13-14,16-17,20-21H2,1-3H3,(H2,35,36,37)
InChIKeyLHURODUOSPVAHK-UHFFFAOYSA-N
XLogP5.87
TPSA116.56 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500606.73
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze [3-[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]pyrrol-1-yl]azetidin-1-yl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

tert-butyl 3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrol-1-yl]azetidine-1-carboxylate
CID 155345461
(2S)-2-amino-1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-methylpentan-1-one
CID 134222444
tert-butyl 4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-fluoropiperidine-1-carboxylate
CID 155345344
1-[1-(4-aminophenyl)pyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 175363779
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
4-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethyl]-2-tert-butylpiperazine-1-carboxylic acid
CID 175220757
tert-butyl (3aS,6aR)-5-[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]azetidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 155345529
4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]cyclohexan-1-one
CID 155345601
3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
CID 118253311
(E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]pent-3-en-1-one
CID 78319034
tert-butyl 2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-hydroxycyclohexyl]acetate
CID 22347293
1-(1-methylazetidin-3-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 163550222

Frequently Asked Questions

What is the IUPAC name of [3-[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]pyrrol-1-yl]azetidin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [3-[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]pyrrol-1-yl]azetidin-1-yl] 2,2-dimethylpropanoate (CID 155345468) is [3-[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]pyrrol-1-yl]azetidin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [3-[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]pyrrol-1-yl]azetidin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [3-[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]pyrrol-1-yl]azetidin-1-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)ON1CC(n2ccc(N3CCC(n4nc(-c5ccc(Oc6ccccc6)cc5)c5c(N)ncnc54)CC3)c2)C1.
What is the InChIKey of [3-[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]pyrrol-1-yl]azetidin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is LHURODUOSPVAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N8O3/c1-34(2,3)33(43)45-41-20-26(21-41)40-18-15-25(19-40)39-16-13-24(14-17-39)42-32-29(31(35)36-22-37-32)30(38-42)23-9-11-28(12-10-23)44-27-7-5-4-6-8-27/h4-12,15,18-19,22,24,26H,13-14,16-17,20-21H2,1-3H3,(H2,35,36,37).
What are the key properties of [3-[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]pyrrol-1-yl]azetidin-1-yl] 2,2-dimethylpropanoate?
[3-[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]pyrrol-1-yl]azetidin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 606.73 g/mol, XLogP of 5.87, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]pyrrol-1-yl]azetidin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 155345468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).