2-(1-adamantyl)-1-[3-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-fluoropiperidin-1-yl]azetidin-1-yl]ethanone

C42H51FN8O2 — CID 166940891

IUPAC2-(1-adamantyl)-1-[3-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-fluoropiperidin-1-yl]azetidin-1-yl]ethanone
SMILESNc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCN(C2CCN(C3CN(C(=O)CC45CC6CC(CC(C6)C4)C5)C3)CC2F)CC1
InChIInChI=1S/C42H51FN8O2/c43-35-25-49(32-23-50(24-32)37(52)22-42-19-27-16-28(20-42)18-29(17-27)21-42)15-12-36(35)48-13-10-31(11-14-48)51-41-38(40(44)45-26-46-41)39(47-51)30-6-8-34(9-7-30)53-33-4-2-1-3-5-33/h1-9,26-29,31-32,35-36H,10-25H2,(H2,44,45,46)
InChIKeyGSSVOTPKTMQGEF-UHFFFAOYSA-N
MW718.92 g/mol
LogP6.73
Rot. Bonds8

About 2-(1-adamantyl)-1-[3-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-fluoropiperidin-1-yl]azetidin-1-yl]ethanone

2-(1-adamantyl)-1-[3-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-fluoropiperidin-1-yl]azetidin-1-yl]ethanone (PubChem CID 166940891) has the molecular formula C42H51FN8O2 and a molecular weight of 718.92 g/mol. Its IUPAC name is 2-(1-adamantyl)-1-[3-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-fluoropiperidin-1-yl]azetidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1-adamantyl)-1-[3-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-fluoropiperidin-1-yl]azetidin-1-yl]ethanone
PubChem CID166940891
Molecular FormulaC42H51FN8O2
Molecular Weight718.92 g/mol
Exact Mass718.41
IUPAC Name2-(1-adamantyl)-1-[3-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-fluoropiperidin-1-yl]azetidin-1-yl]ethanone
SMILESNc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCN(C2CCN(C3CN(C(=O)CC45CC6CC(CC(C6)C4)C5)C3)CC2F)CC1
InChIInChI=1S/C42H51FN8O2/c43-35-25-49(32-23-50(24-32)37(52)22-42-19-27-16-28(20-42)18-29(17-27)21-42)15-12-36(35)48-13-10-31(11-14-48)51-41-38(40(44)45-26-46-41)39(47-51)30-6-8-34(9-7-30)53-33-4-2-1-3-5-33/h1-9,26-29,31-32,35-36H,10-25H2,(H2,44,45,46)
InChIKeyGSSVOTPKTMQGEF-UHFFFAOYSA-N
XLogP6.73
TPSA105.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.92
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

1-[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]azetidin-1-yl]-2-(3-ethyl-7-methyl-3-bicyclo[3.3.1]nonanyl)ethanone
CID 170075078
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
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
tert-butyl 3-[(3S)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluoropiperidin-1-yl]azetidine-1-carboxylate
CID 167278582
1-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl)ethanone
CID 170074803
1-[(3S)-1-[1-(azetidin-3-yl)piperidin-4-yl]-3-fluoropiperidin-4-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 155358045
1-[(3S,4R)-1-[1-(azetidin-3-yl)azetidin-3-yl]-3-fluoropiperidin-4-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 155345305
3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
CID 118253311
5-[3-[(3R)-4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-fluoropiperidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 155358376
5-[3-[(3S)-4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-fluoropiperidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 155357615
(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
(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

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-1-[3-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-fluoropiperidin-1-yl]azetidin-1-yl]ethanone?
The IUPAC name of 2-(1-adamantyl)-1-[3-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-fluoropiperidin-1-yl]azetidin-1-yl]ethanone (CID 166940891) is 2-(1-adamantyl)-1-[3-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-fluoropiperidin-1-yl]azetidin-1-yl]ethanone.
What is the SMILES notation for 2-(1-adamantyl)-1-[3-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-fluoropiperidin-1-yl]azetidin-1-yl]ethanone?
The canonical SMILES for 2-(1-adamantyl)-1-[3-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-fluoropiperidin-1-yl]azetidin-1-yl]ethanone is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCN(C2CCN(C3CN(C(=O)CC45CC6CC(CC(C6)C4)C5)C3)CC2F)CC1.
What is the InChIKey of 2-(1-adamantyl)-1-[3-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-fluoropiperidin-1-yl]azetidin-1-yl]ethanone?
The InChIKey is GSSVOTPKTMQGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H51FN8O2/c43-35-25-49(32-23-50(24-32)37(52)22-42-19-27-16-28(20-42)18-29(17-27)21-42)15-12-36(35)48-13-10-31(11-14-48)51-41-38(40(44)45-26-46-41)39(47-51)30-6-8-34(9-7-30)53-33-4-2-1-3-5-33/h1-9,26-29,31-32,35-36H,10-25H2,(H2,44,45,46).
What are the key properties of 2-(1-adamantyl)-1-[3-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-fluoropiperidin-1-yl]azetidin-1-yl]ethanone?
2-(1-adamantyl)-1-[3-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-fluoropiperidin-1-yl]azetidin-1-yl]ethanone has a molecular weight of 718.92 g/mol, XLogP of 6.73, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-1-[3-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-fluoropiperidin-1-yl]azetidin-1-yl]ethanone is sourced from PubChem (CID 166940891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).