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

C39H49N7O2 — CID 170075078

About 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

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 (PubChem CID 170075078) has the molecular formula C39H49N7O2 and a molecular weight of 647.87 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 170075078
• Molecular Formula: C39H49N7O2
• Molecular Weight: 647.87 g/mol
• Exact Mass: 647.39
• IUPAC Name: 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
• SMILES: CCC1(CC(=O)N2CC(N3CCC(n4nc(-c5ccc(Oc6ccccc6)cc5)c5c(N)ncnc54)CC3)C2)CC2CC(C)CC(C2)C1
• InChI: InChI=1S/C39H49N7O2/c1-3-39(20-27-17-26(2)18-28(19-27)21-39)22-34(47)45-23-31(24-45)44-15-13-30(14-16-44)46-38-35(37(40)41-25-42-38)36(43-46)29-9-11-33(12-10-29)48-32-7-5-4-6-8-32/h4-12,25-28,30-31H,3,13-24H2,1-2H3,(H2,40,41,42)
• InChIKey: ASTZGUABNQUJRC-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 102.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.87
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCC1(CC(=O)N2CC(N3CCC(n4nc(-c5ccc(Oc6ccccc6)cc5)c5c(N)ncnc54)CC3)C2)CC2CC(C)CC(C2)C1.

What is the InChIKey of 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?

The InChIKey is ASTZGUABNQUJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49N7O2/c1-3-39(20-27-17-26(2)18-28(19-27)21-39)22-34(47)45-23-31(24-45)44-15-13-30(14-16-44)46-38-35(37(40)41-25-42-38)36(43-46)29-9-11-33(12-10-29)48-32-7-5-4-6-8-32/h4-12,25-28,30-31H,3,13-24H2,1-2H3,(H2,40,41,42).

What are the key properties of 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?

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 has a molecular weight of 647.87 g/mol, XLogP of 7.35, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 170075078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).