azetidin-1-yl-[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-[(4-ethylpiperazin-1-yl)methyl]anilino]pyrimidin-5-yl]methanone

C30H33F2N7O2 — CID 134573411

About azetidin-1-yl-[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-[(4-ethylpiperazin-1-yl)methyl]anilino]pyrimidin-5-yl]methanone

azetidin-1-yl-[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-[(4-ethylpiperazin-1-yl)methyl]anilino]pyrimidin-5-yl]methanone (PubChem CID 134573411) has the molecular formula C30H33F2N7O2 and a molecular weight of 561.64 g/mol. Its IUPAC name is azetidin-1-yl-[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-[(4-ethylpiperazin-1-yl)methyl]anilino]pyrimidin-5-yl]methanone.

Molecular Properties

• Compound Name: azetidin-1-yl-[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-[(4-ethylpiperazin-1-yl)methyl]anilino]pyrimidin-5-yl]methanone
• PubChem CID: 134573411
• Molecular Formula: C30H33F2N7O2
• Molecular Weight: 561.64 g/mol
• Exact Mass: 561.27
• IUPAC Name: azetidin-1-yl-[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-[(4-ethylpiperazin-1-yl)methyl]anilino]pyrimidin-5-yl]methanone
• SMILES: CCN1CCN(Cc2ccc(Nc3ncnc(Oc4cc(F)c5[nH]c(C)cc5c4F)c3C(=O)N3CCC3)cc2)CC1
• InChI: InChI=1S/C30H33F2N7O2/c1-3-37-11-13-38(14-12-37)17-20-5-7-21(8-6-20)36-28-25(30(40)39-9-4-10-39)29(34-18-33-28)41-24-16-23(31)27-22(26(24)32)15-19(2)35-27/h5-8,15-16,18,35H,3-4,9-14,17H2,1-2H3,(H,33,34,36)
• InChIKey: IEXXLYISRVVPFM-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 89.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.64
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of azetidin-1-yl-[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-[(4-ethylpiperazin-1-yl)methyl]anilino]pyrimidin-5-yl]methanone?

The IUPAC name of azetidin-1-yl-[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-[(4-ethylpiperazin-1-yl)methyl]anilino]pyrimidin-5-yl]methanone (CID 134573411) is azetidin-1-yl-[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-[(4-ethylpiperazin-1-yl)methyl]anilino]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-[4-[(4-ethylpiperazin-1-yl)methyl]anilino]pyrimidin-5-yl]methanone?

The canonical SMILES for azetidin-1-yl-[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-[(4-ethylpiperazin-1-yl)methyl]anilino]pyrimidin-5-yl]methanone is CCN1CCN(Cc2ccc(Nc3ncnc(Oc4cc(F)c5[nH]c(C)cc5c4F)c3C(=O)N3CCC3)cc2)CC1.

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

The InChIKey is IEXXLYISRVVPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2N7O2/c1-3-37-11-13-38(14-12-37)17-20-5-7-21(8-6-20)36-28-25(30(40)39-9-4-10-39)29(34-18-33-28)41-24-16-23(31)27-22(26(24)32)15-19(2)35-27/h5-8,15-16,18,35H,3-4,9-14,17H2,1-2H3,(H,33,34,36).

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

azetidin-1-yl-[4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-[(4-ethylpiperazin-1-yl)methyl]anilino]pyrimidin-5-yl]methanone has a molecular weight of 561.64 g/mol, XLogP of 5.06, 8 rotatable bonds, 2 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-[4-[(4-ethylpiperazin-1-yl)methyl]anilino]pyrimidin-5-yl]methanone is sourced from PubChem (CID 134573411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).