azetidin-1-yl-[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(3-fluoro-4-piperazin-1-ylanilino)pyrimidin-5-yl]methanone

C27H26F3N7O2 — CID 122521116

About azetidin-1-yl-[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(3-fluoro-4-piperazin-1-ylanilino)pyrimidin-5-yl]methanone

azetidin-1-yl-[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(3-fluoro-4-piperazin-1-ylanilino)pyrimidin-5-yl]methanone (PubChem CID 122521116) has the molecular formula C27H26F3N7O2 and a molecular weight of 537.55 g/mol. Its IUPAC name is azetidin-1-yl-[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(3-fluoro-4-piperazin-1-ylanilino)pyrimidin-5-yl]methanone.

Molecular Properties

• Compound Name: azetidin-1-yl-[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(3-fluoro-4-piperazin-1-ylanilino)pyrimidin-5-yl]methanone
• PubChem CID: 122521116
• Molecular Formula: C27H26F3N7O2
• Molecular Weight: 537.55 g/mol
• Exact Mass: 537.21
• IUPAC Name: azetidin-1-yl-[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(3-fluoro-4-piperazin-1-ylanilino)pyrimidin-5-yl]methanone
• SMILES: Cc1cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCNCC5)c(F)c4)c3C(=O)N3CCC3)cc(F)c2[nH]1
• InChI: InChI=1S/C27H26F3N7O2/c1-15-11-17-23(30)21(13-19(29)24(17)34-15)39-26-22(27(38)37-7-2-8-37)25(32-14-33-26)35-16-3-4-20(18(28)12-16)36-9-5-31-6-10-36/h3-4,11-14,31,34H,2,5-10H2,1H3,(H,32,33,35)
• InChIKey: IROPXKYPXVKAJL-UHFFFAOYSA-N
• XLogP: 4.48
• 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	4.48
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 azetidin-1-yl-[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(3-fluoro-4-piperazin-1-ylanilino)pyrimidin-5-yl]methanone?

The IUPAC name of azetidin-1-yl-[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(3-fluoro-4-piperazin-1-ylanilino)pyrimidin-5-yl]methanone (CID 122521116) is azetidin-1-yl-[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(3-fluoro-4-piperazin-1-ylanilino)pyrimidin-5-yl]methanone.

What is the SMILES notation for azetidin-1-yl-[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(3-fluoro-4-piperazin-1-ylanilino)pyrimidin-5-yl]methanone?

The canonical SMILES for azetidin-1-yl-[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(3-fluoro-4-piperazin-1-ylanilino)pyrimidin-5-yl]methanone is Cc1cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCNCC5)c(F)c4)c3C(=O)N3CCC3)cc(F)c2[nH]1.

What is the InChIKey of azetidin-1-yl-[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(3-fluoro-4-piperazin-1-ylanilino)pyrimidin-5-yl]methanone?

The InChIKey is IROPXKYPXVKAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N7O2/c1-15-11-17-23(30)21(13-19(29)24(17)34-15)39-26-22(27(38)37-7-2-8-37)25(32-14-33-26)35-16-3-4-20(18(28)12-16)36-9-5-31-6-10-36/h3-4,11-14,31,34H,2,5-10H2,1H3,(H,32,33,35).

What are the key properties of azetidin-1-yl-[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(3-fluoro-4-piperazin-1-ylanilino)pyrimidin-5-yl]methanone?

azetidin-1-yl-[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(3-fluoro-4-piperazin-1-ylanilino)pyrimidin-5-yl]methanone has a molecular weight of 537.55 g/mol, XLogP of 4.48, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for azetidin-1-yl-[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(3-fluoro-4-piperazin-1-ylanilino)pyrimidin-5-yl]methanone is sourced from PubChem (CID 122521116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).