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

C30H31F4N7O2 — CID 122520591

IUPACazetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidin-5-yl]methanone
SMILESCc1cc2c(F)c(Oc3ncnc(Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)c3C(=O)N3CCC3)ccc2[nH]1
InChIInChI=1S/C30H31F4N7O2/c1-18-14-21-23(37-18)6-7-24(26(21)31)43-28-25(29(42)41-8-3-9-41)27(35-17-36-28)38-20-5-4-19(22(15-20)30(32,33)34)16-40-12-10-39(2)11-13-40/h4-7,14-15,17,37H,3,8-13,16H2,1-2H3,(H,35,36,38)
InChIKeyPWLCHSSNIZSQCQ-UHFFFAOYSA-N
MW597.62 g/mol
LogP5.55
Rot. Bonds7

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

azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidin-5-yl]methanone (PubChem CID 122520591) has the molecular formula C30H31F4N7O2 and a molecular weight of 597.62 g/mol. Its IUPAC name is azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Nameazetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidin-5-yl]methanone
PubChem CID122520591
Molecular FormulaC30H31F4N7O2
Molecular Weight597.62 g/mol
Exact Mass597.25
IUPAC Nameazetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidin-5-yl]methanone
SMILESCc1cc2c(F)c(Oc3ncnc(Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)c3C(=O)N3CCC3)ccc2[nH]1
InChIInChI=1S/C30H31F4N7O2/c1-18-14-21-23(37-18)6-7-24(26(21)31)43-28-25(29(42)41-8-3-9-41)27(35-17-36-28)38-20-5-4-19(22(15-20)30(32,33)34)16-40-12-10-39(2)11-13-40/h4-7,14-15,17,37H,3,8-13,16H2,1-2H3,(H,35,36,38)
InChIKeyPWLCHSSNIZSQCQ-UHFFFAOYSA-N
XLogP5.55
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.62
LogP ≤ 55.55
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-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidin-5-yl]methanone?
The IUPAC name of azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidin-5-yl]methanone (CID 122520591) is azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)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-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidin-5-yl]methanone?
The canonical SMILES for azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidin-5-yl]methanone is Cc1cc2c(F)c(Oc3ncnc(Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)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-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidin-5-yl]methanone?
The InChIKey is PWLCHSSNIZSQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F4N7O2/c1-18-14-21-23(37-18)6-7-24(26(21)31)43-28-25(29(42)41-8-3-9-41)27(35-17-36-28)38-20-5-4-19(22(15-20)30(32,33)34)16-40-12-10-39(2)11-13-40/h4-7,14-15,17,37H,3,8-13,16H2,1-2H3,(H,35,36,38).
What are the key properties of azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidin-5-yl]methanone?
azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidin-5-yl]methanone has a molecular weight of 597.62 g/mol, XLogP of 5.55, 7 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-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidin-5-yl]methanone is sourced from PubChem (CID 122520591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).