azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone

C28H30FN7O2 — CID 122520517

IUPACazetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone
SMILESCc1cc2c(F)c(Oc3ncnc(Nc4cccc(N5CCN(C)CC5)c4)c3C(=O)N3CCC3)ccc2[nH]1
InChIInChI=1S/C28H30FN7O2/c1-18-15-21-22(32-18)7-8-23(25(21)29)38-27-24(28(37)36-9-4-10-36)26(30-17-31-27)33-19-5-3-6-20(16-19)35-13-11-34(2)12-14-35/h3,5-8,15-17,32H,4,9-14H2,1-2H3,(H,30,31,33)
InChIKeyZOSIVMVIHAGXMH-UHFFFAOYSA-N
MW515.59 g/mol
LogP4.54
Rot. Bonds6

About azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone

azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone (PubChem CID 122520517) has the molecular formula C28H30FN7O2 and a molecular weight of 515.59 g/mol. Its IUPAC name is azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Nameazetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone
PubChem CID122520517
Molecular FormulaC28H30FN7O2
Molecular Weight515.59 g/mol
Exact Mass515.24
IUPAC Nameazetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone
SMILESCc1cc2c(F)c(Oc3ncnc(Nc4cccc(N5CCN(C)CC5)c4)c3C(=O)N3CCC3)ccc2[nH]1
InChIInChI=1S/C28H30FN7O2/c1-18-15-21-22(32-18)7-8-23(25(21)29)38-27-24(28(37)36-9-4-10-36)26(30-17-31-27)33-19-5-3-6-20(16-19)35-13-11-34(2)12-14-35/h3,5-8,15-17,32H,4,9-14H2,1-2H3,(H,30,31,33)
InChIKeyZOSIVMVIHAGXMH-UHFFFAOYSA-N
XLogP4.54
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.59
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone?
The IUPAC name of azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone (CID 122520517) is azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone.
What is the SMILES notation for azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone?
The canonical SMILES for azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone is Cc1cc2c(F)c(Oc3ncnc(Nc4cccc(N5CCN(C)CC5)c4)c3C(=O)N3CCC3)ccc2[nH]1.
What is the InChIKey of azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone?
The InChIKey is ZOSIVMVIHAGXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN7O2/c1-18-15-21-22(32-18)7-8-23(25(21)29)38-27-24(28(37)36-9-4-10-36)26(30-17-31-27)33-19-5-3-6-20(16-19)35-13-11-34(2)12-14-35/h3,5-8,15-17,32H,4,9-14H2,1-2H3,(H,30,31,33).
What are the key properties of azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone?
azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone has a molecular weight of 515.59 g/mol, XLogP of 4.54, 6 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-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone is sourced from PubChem (CID 122520517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).