(3,3-difluoroazetidin-1-yl)-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-piperazin-1-ylanilino)pyrimidin-5-yl]methanone

C27H26F3N7O2 — CID 122520882

About (3,3-difluoroazetidin-1-yl)-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-piperazin-1-ylanilino)pyrimidin-5-yl]methanone

(3,3-difluoroazetidin-1-yl)-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-piperazin-1-ylanilino)pyrimidin-5-yl]methanone (PubChem CID 122520882) has the molecular formula C27H26F3N7O2 and a molecular weight of 537.55 g/mol. Its IUPAC name is (3,3-difluoroazetidin-1-yl)-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-piperazin-1-ylanilino)pyrimidin-5-yl]methanone.

Molecular Properties

• Compound Name: (3,3-difluoroazetidin-1-yl)-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-piperazin-1-ylanilino)pyrimidin-5-yl]methanone
• PubChem CID: 122520882
• Molecular Formula: C27H26F3N7O2
• Molecular Weight: 537.55 g/mol
• Exact Mass: 537.21
• IUPAC Name: (3,3-difluoroazetidin-1-yl)-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-piperazin-1-ylanilino)pyrimidin-5-yl]methanone
• SMILES: Cc1cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCNCC5)cc4)c3C(=O)N3CC(F)(F)C3)ccc2[nH]1
• InChI: InChI=1S/C27H26F3N7O2/c1-16-12-19-20(34-16)6-7-21(23(19)28)39-25-22(26(38)37-13-27(29,30)14-37)24(32-15-33-25)35-17-2-4-18(5-3-17)36-10-8-31-9-11-36/h2-7,12,15,31,34H,8-11,13-14H2,1H3,(H,32,33,35)
• InChIKey: BWWCBQVUATUWGN-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 98.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.55
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3,3-difluoroazetidin-1-yl)-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-piperazin-1-ylanilino)pyrimidin-5-yl]methanone?

The IUPAC name of (3,3-difluoroazetidin-1-yl)-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-piperazin-1-ylanilino)pyrimidin-5-yl]methanone (CID 122520882) is (3,3-difluoroazetidin-1-yl)-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-piperazin-1-ylanilino)pyrimidin-5-yl]methanone.

What is the SMILES notation for (3,3-difluoroazetidin-1-yl)-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-piperazin-1-ylanilino)pyrimidin-5-yl]methanone?

The canonical SMILES for (3,3-difluoroazetidin-1-yl)-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-piperazin-1-ylanilino)pyrimidin-5-yl]methanone is Cc1cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCNCC5)cc4)c3C(=O)N3CC(F)(F)C3)ccc2[nH]1.

What is the InChIKey of (3,3-difluoroazetidin-1-yl)-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-piperazin-1-ylanilino)pyrimidin-5-yl]methanone?

The InChIKey is BWWCBQVUATUWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N7O2/c1-16-12-19-20(34-16)6-7-21(23(19)28)39-25-22(26(38)37-13-27(29,30)14-37)24(32-15-33-25)35-17-2-4-18(5-3-17)36-10-8-31-9-11-36/h2-7,12,15,31,34H,8-11,13-14H2,1H3,(H,32,33,35).

What are the key properties of (3,3-difluoroazetidin-1-yl)-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-piperazin-1-ylanilino)pyrimidin-5-yl]methanone?

(3,3-difluoroazetidin-1-yl)-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-piperazin-1-ylanilino)pyrimidin-5-yl]methanone has a molecular weight of 537.55 g/mol, XLogP of 4.44, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3,3-difluoroazetidin-1-yl)-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-piperazin-1-ylanilino)pyrimidin-5-yl]methanone is sourced from PubChem (CID 122520882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).