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

C28H29F2N7O2 — CID 122520513

IUPACazetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone
SMILESCc1cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCN(C)CC5)c(F)c4)c3C(=O)N3CCC3)ccc2[nH]1
InChIInChI=1S/C28H29F2N7O2/c1-17-14-19-21(33-17)5-7-23(25(19)30)39-27-24(28(38)37-8-3-9-37)26(31-16-32-27)34-18-4-6-22(20(29)15-18)36-12-10-35(2)11-13-36/h4-7,14-16,33H,3,8-13H2,1-2H3,(H,31,32,34)
InChIKeyYNSORXXBPVZVJK-UHFFFAOYSA-N
MW533.58 g/mol
LogP4.68
Rot. Bonds6

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

azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone (PubChem CID 122520513) has the molecular formula C28H29F2N7O2 and a molecular weight of 533.58 g/mol. Its IUPAC name is azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-fluoro-4-(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-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone
PubChem CID122520513
Molecular FormulaC28H29F2N7O2
Molecular Weight533.58 g/mol
Exact Mass533.24
IUPAC Nameazetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone
SMILESCc1cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCN(C)CC5)c(F)c4)c3C(=O)N3CCC3)ccc2[nH]1
InChIInChI=1S/C28H29F2N7O2/c1-17-14-19-21(33-17)5-7-23(25(19)30)39-27-24(28(38)37-8-3-9-37)26(31-16-32-27)34-18-4-6-22(20(29)15-18)36-12-10-35(2)11-13-36/h4-7,14-16,33H,3,8-13H2,1-2H3,(H,31,32,34)
InChIKeyYNSORXXBPVZVJK-UHFFFAOYSA-N
XLogP4.68
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.58
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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-fluoro-4-(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-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone (CID 122520513) is azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-fluoro-4-(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-fluoro-4-(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-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone is Cc1cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCN(C)CC5)c(F)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-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone?
The InChIKey is YNSORXXBPVZVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N7O2/c1-17-14-19-21(33-17)5-7-23(25(19)30)39-27-24(28(38)37-8-3-9-37)26(31-16-32-27)34-18-4-6-22(20(29)15-18)36-12-10-35(2)11-13-36/h4-7,14-16,33H,3,8-13H2,1-2H3,(H,31,32,34).
What are the key properties of azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone?
azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone has a molecular weight of 533.58 g/mol, XLogP of 4.68, 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-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone is sourced from PubChem (CID 122520513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).