1-[3-[[4-amino-3-(2-cyclopropyloxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-hydroxyazetidin-1-yl]-4-[[4-amino-3-[6-(difluoromethoxy)naphthalen-2-yl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidine-4-carbonitrile

C44H40F2N14O3 — CID 135334477

About 1-[3-[[4-amino-3-(2-cyclopropyloxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-hydroxyazetidin-1-yl]-4-[[4-amino-3-[6-(difluoromethoxy)naphthalen-2-yl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidine-4-carbonitrile

1-[3-[[4-amino-3-(2-cyclopropyloxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-hydroxyazetidin-1-yl]-4-[[4-amino-3-[6-(difluoromethoxy)naphthalen-2-yl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidine-4-carbonitrile (PubChem CID 135334477) has the molecular formula C44H40F2N14O3 and a molecular weight of 850.90 g/mol. Its IUPAC name is 1-[3-[[4-amino-3-(2-cyclopropyloxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-hydroxyazetidin-1-yl]-4-[[4-amino-3-[6-(difluoromethoxy)naphthalen-2-yl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidine-4-carbonitrile.

Molecular Properties

• Compound Name: 1-[3-[[4-amino-3-(2-cyclopropyloxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-hydroxyazetidin-1-yl]-4-[[4-amino-3-[6-(difluoromethoxy)naphthalen-2-yl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidine-4-carbonitrile
• PubChem CID: 135334477
• Molecular Formula: C44H40F2N14O3
• Molecular Weight: 850.90 g/mol
• Exact Mass: 850.34
• IUPAC Name: 1-[3-[[4-amino-3-(2-cyclopropyloxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-hydroxyazetidin-1-yl]-4-[[4-amino-3-[6-(difluoromethoxy)naphthalen-2-yl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidine-4-carbonitrile
• SMILES: N#CC1(Cn2nc(-c3ccc4cc(OC(F)F)ccc4c3)c3c(N)ncnc32)CCN(N2CC(O)(Cn3nc(-c4ccc5nc(OC6CC6)ccc5c4)c4c(N)ncnc43)C2)CC1
• InChI: InChI=1S/C44H40F2N14O3/c45-42(46)63-31-6-3-25-15-28(2-1-26(25)17-31)36-34-38(48)50-23-52-40(34)59(55-36)19-43(18-47)11-13-57(14-12-43)58-20-44(61,21-58)22-60-41-35(39(49)51-24-53-41)37(56-60)29-4-9-32-27(16-29)5-10-33(54-32)62-30-7-8-30/h1-6,9-10,15-17,23-24,30,42,61H,7-8,11-14,19-22H2,(H2,48,50,52)(H2,49,51,53)
• InChIKey: SPLXLPUXJYIYGC-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 221.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	850.90
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-amino-3-(2-cyclopropyloxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-hydroxyazetidin-1-yl]-4-[[4-amino-3-[6-(difluoromethoxy)naphthalen-2-yl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidine-4-carbonitrile?

The IUPAC name of 1-[3-[[4-amino-3-(2-cyclopropyloxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-hydroxyazetidin-1-yl]-4-[[4-amino-3-[6-(difluoromethoxy)naphthalen-2-yl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidine-4-carbonitrile (CID 135334477) is 1-[3-[[4-amino-3-(2-cyclopropyloxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-hydroxyazetidin-1-yl]-4-[[4-amino-3-[6-(difluoromethoxy)naphthalen-2-yl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidine-4-carbonitrile.

What is the SMILES notation for 1-[3-[[4-amino-3-(2-cyclopropyloxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-hydroxyazetidin-1-yl]-4-[[4-amino-3-[6-(difluoromethoxy)naphthalen-2-yl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidine-4-carbonitrile?

The canonical SMILES for 1-[3-[[4-amino-3-(2-cyclopropyloxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-hydroxyazetidin-1-yl]-4-[[4-amino-3-[6-(difluoromethoxy)naphthalen-2-yl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidine-4-carbonitrile is N#CC1(Cn2nc(-c3ccc4cc(OC(F)F)ccc4c3)c3c(N)ncnc32)CCN(N2CC(O)(Cn3nc(-c4ccc5nc(OC6CC6)ccc5c4)c4c(N)ncnc43)C2)CC1.

What is the InChIKey of 1-[3-[[4-amino-3-(2-cyclopropyloxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-hydroxyazetidin-1-yl]-4-[[4-amino-3-[6-(difluoromethoxy)naphthalen-2-yl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidine-4-carbonitrile?

The InChIKey is SPLXLPUXJYIYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H40F2N14O3/c45-42(46)63-31-6-3-25-15-28(2-1-26(25)17-31)36-34-38(48)50-23-52-40(34)59(55-36)19-43(18-47)11-13-57(14-12-43)58-20-44(61,21-58)22-60-41-35(39(49)51-24-53-41)37(56-60)29-4-9-32-27(16-29)5-10-33(54-32)62-30-7-8-30/h1-6,9-10,15-17,23-24,30,42,61H,7-8,11-14,19-22H2,(H2,48,50,52)(H2,49,51,53).

What are the key properties of 1-[3-[[4-amino-3-(2-cyclopropyloxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-hydroxyazetidin-1-yl]-4-[[4-amino-3-[6-(difluoromethoxy)naphthalen-2-yl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidine-4-carbonitrile?

1-[3-[[4-amino-3-(2-cyclopropyloxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-hydroxyazetidin-1-yl]-4-[[4-amino-3-[6-(difluoromethoxy)naphthalen-2-yl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidine-4-carbonitrile has a molecular weight of 850.90 g/mol, XLogP of 5.58, 11 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[4-amino-3-(2-cyclopropyloxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-hydroxyazetidin-1-yl]-4-[[4-amino-3-[6-(difluoromethoxy)naphthalen-2-yl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidine-4-carbonitrile is sourced from PubChem (CID 135334477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).