2-amino-N-cyclobutyl-4-[2,4-dichloro-6-[2-(3,3-difluoroazetidin-1-yl)ethoxy]phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide

C22H24Cl2F2N6O2 — CID 53236118

About 2-amino-N-cyclobutyl-4-[2,4-dichloro-6-[2-(3,3-difluoroazetidin-1-yl)ethoxy]phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide

2-amino-N-cyclobutyl-4-[2,4-dichloro-6-[2-(3,3-difluoroazetidin-1-yl)ethoxy]phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide (PubChem CID 53236118) has the molecular formula C22H24Cl2F2N6O2 and a molecular weight of 513.38 g/mol. Its IUPAC name is 2-amino-N-cyclobutyl-4-[2,4-dichloro-6-[2-(3,3-difluoroazetidin-1-yl)ethoxy]phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-cyclobutyl-4-[2,4-dichloro-6-[2-(3,3-difluoroazetidin-1-yl)ethoxy]phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
• PubChem CID: 53236118
• Molecular Formula: C22H24Cl2F2N6O2
• Molecular Weight: 513.38 g/mol
• Exact Mass: 512.13
• IUPAC Name: 2-amino-N-cyclobutyl-4-[2,4-dichloro-6-[2-(3,3-difluoroazetidin-1-yl)ethoxy]phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
• SMILES: Nc1nc2c(c(-c3c(Cl)cc(Cl)cc3OCCN3CC(F)(F)C3)n1)CN(C(=O)NC1CCC1)C2
• InChI: InChI=1S/C22H24Cl2F2N6O2/c23-12-6-15(24)18(17(7-12)34-5-4-31-10-22(25,26)11-31)19-14-8-32(9-16(14)29-20(27)30-19)21(33)28-13-2-1-3-13/h6-7,13H,1-5,8-11H2,(H,28,33)(H2,27,29,30)
• InChIKey: XTTVAFSDZYWZOX-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 96.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.38
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-cyclobutyl-4-[2,4-dichloro-6-[2-(3,3-difluoroazetidin-1-yl)ethoxy]phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?

The IUPAC name of 2-amino-N-cyclobutyl-4-[2,4-dichloro-6-[2-(3,3-difluoroazetidin-1-yl)ethoxy]phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide (CID 53236118) is 2-amino-N-cyclobutyl-4-[2,4-dichloro-6-[2-(3,3-difluoroazetidin-1-yl)ethoxy]phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide.

What is the SMILES notation for 2-amino-N-cyclobutyl-4-[2,4-dichloro-6-[2-(3,3-difluoroazetidin-1-yl)ethoxy]phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?

The canonical SMILES for 2-amino-N-cyclobutyl-4-[2,4-dichloro-6-[2-(3,3-difluoroazetidin-1-yl)ethoxy]phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide is Nc1nc2c(c(-c3c(Cl)cc(Cl)cc3OCCN3CC(F)(F)C3)n1)CN(C(=O)NC1CCC1)C2.

What is the InChIKey of 2-amino-N-cyclobutyl-4-[2,4-dichloro-6-[2-(3,3-difluoroazetidin-1-yl)ethoxy]phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?

The InChIKey is XTTVAFSDZYWZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2F2N6O2/c23-12-6-15(24)18(17(7-12)34-5-4-31-10-22(25,26)11-31)19-14-8-32(9-16(14)29-20(27)30-19)21(33)28-13-2-1-3-13/h6-7,13H,1-5,8-11H2,(H,28,33)(H2,27,29,30).

What are the key properties of 2-amino-N-cyclobutyl-4-[2,4-dichloro-6-[2-(3,3-difluoroazetidin-1-yl)ethoxy]phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?

2-amino-N-cyclobutyl-4-[2,4-dichloro-6-[2-(3,3-difluoroazetidin-1-yl)ethoxy]phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide has a molecular weight of 513.38 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-cyclobutyl-4-[2,4-dichloro-6-[2-(3,3-difluoroazetidin-1-yl)ethoxy]phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 53236118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).