1-cyclobutyl-4-(3,3-difluoroazetidin-1-yl)-3-methyl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrazolo[5,4-d]pyrimidin-6-amine

C25H28F2N8O3 — CID 137362708

About 1-cyclobutyl-4-(3,3-difluoroazetidin-1-yl)-3-methyl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrazolo[5,4-d]pyrimidin-6-amine

1-cyclobutyl-4-(3,3-difluoroazetidin-1-yl)-3-methyl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrazolo[5,4-d]pyrimidin-6-amine (PubChem CID 137362708) has the molecular formula C25H28F2N8O3 and a molecular weight of 526.55 g/mol. Its IUPAC name is 1-cyclobutyl-4-(3,3-difluoroazetidin-1-yl)-3-methyl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrazolo[5,4-d]pyrimidin-6-amine.

Molecular Properties

• Compound Name: 1-cyclobutyl-4-(3,3-difluoroazetidin-1-yl)-3-methyl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrazolo[5,4-d]pyrimidin-6-amine
• PubChem CID: 137362708
• Molecular Formula: C25H28F2N8O3
• Molecular Weight: 526.55 g/mol
• Exact Mass: 526.23
• IUPAC Name: 1-cyclobutyl-4-(3,3-difluoroazetidin-1-yl)-3-methyl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrazolo[5,4-d]pyrimidin-6-amine
• SMILES: COc1cc(-n2cnc(Nc3nc(N4CC(F)(F)C4)c4c(C)nn(C5CCC5)c4n3)c2)cc(OC)c1OC
• InChI: InChI=1S/C25H28F2N8O3/c1-14-20-22(34-11-25(26,27)12-34)30-24(31-23(20)35(32-14)15-6-5-7-15)29-19-10-33(13-28-19)16-8-17(36-2)21(38-4)18(9-16)37-3/h8-10,13,15H,5-7,11-12H2,1-4H3,(H,29,30,31)
• InChIKey: FKGHHNBYYYUVFQ-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 104.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.55
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-4-(3,3-difluoroazetidin-1-yl)-3-methyl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrazolo[5,4-d]pyrimidin-6-amine?

The IUPAC name of 1-cyclobutyl-4-(3,3-difluoroazetidin-1-yl)-3-methyl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrazolo[5,4-d]pyrimidin-6-amine (CID 137362708) is 1-cyclobutyl-4-(3,3-difluoroazetidin-1-yl)-3-methyl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrazolo[5,4-d]pyrimidin-6-amine.

What is the SMILES notation for 1-cyclobutyl-4-(3,3-difluoroazetidin-1-yl)-3-methyl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrazolo[5,4-d]pyrimidin-6-amine?

The canonical SMILES for 1-cyclobutyl-4-(3,3-difluoroazetidin-1-yl)-3-methyl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrazolo[5,4-d]pyrimidin-6-amine is COc1cc(-n2cnc(Nc3nc(N4CC(F)(F)C4)c4c(C)nn(C5CCC5)c4n3)c2)cc(OC)c1OC.

What is the InChIKey of 1-cyclobutyl-4-(3,3-difluoroazetidin-1-yl)-3-methyl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrazolo[5,4-d]pyrimidin-6-amine?

The InChIKey is FKGHHNBYYYUVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N8O3/c1-14-20-22(34-11-25(26,27)12-34)30-24(31-23(20)35(32-14)15-6-5-7-15)29-19-10-33(13-28-19)16-8-17(36-2)21(38-4)18(9-16)37-3/h8-10,13,15H,5-7,11-12H2,1-4H3,(H,29,30,31).

What are the key properties of 1-cyclobutyl-4-(3,3-difluoroazetidin-1-yl)-3-methyl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrazolo[5,4-d]pyrimidin-6-amine?

1-cyclobutyl-4-(3,3-difluoroazetidin-1-yl)-3-methyl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrazolo[5,4-d]pyrimidin-6-amine has a molecular weight of 526.55 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclobutyl-4-(3,3-difluoroazetidin-1-yl)-3-methyl-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrazolo[5,4-d]pyrimidin-6-amine is sourced from PubChem (CID 137362708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).