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

C29H29F4N7O2 — CID 122520516

IUPACazetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrimidin-5-yl]methanone
SMILESCc1cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCN(C)CC5)c(C(F)(F)F)c4)c3C(=O)N3CCC3)ccc2[nH]1
InChIInChI=1S/C29H29F4N7O2/c1-17-14-19-21(36-17)5-7-23(25(19)30)42-27-24(28(41)40-8-3-9-40)26(34-16-35-27)37-18-4-6-22(20(15-18)29(31,32)33)39-12-10-38(2)11-13-39/h4-7,14-16,36H,3,8-13H2,1-2H3,(H,34,35,37)
InChIKeyXBLZFPSLUNFNHO-UHFFFAOYSA-N
MW583.59 g/mol
LogP5.56
Rot. Bonds6

About azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(4-methylpiperazin-1-yl)-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)-3-(trifluoromethyl)anilino]pyrimidin-5-yl]methanone (PubChem CID 122520516) has the molecular formula C29H29F4N7O2 and a molecular weight of 583.59 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)-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)-3-(trifluoromethyl)anilino]pyrimidin-5-yl]methanone
PubChem CID122520516
Molecular FormulaC29H29F4N7O2
Molecular Weight583.59 g/mol
Exact Mass583.23
IUPAC Nameazetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrimidin-5-yl]methanone
SMILESCc1cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCN(C)CC5)c(C(F)(F)F)c4)c3C(=O)N3CCC3)ccc2[nH]1
InChIInChI=1S/C29H29F4N7O2/c1-17-14-19-21(36-17)5-7-23(25(19)30)42-27-24(28(41)40-8-3-9-40)26(34-16-35-27)37-18-4-6-22(20(15-18)29(31,32)33)39-12-10-38(2)11-13-39/h4-7,14-16,36H,3,8-13H2,1-2H3,(H,34,35,37)
InChIKeyXBLZFPSLUNFNHO-UHFFFAOYSA-N
XLogP5.56
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.59
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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)-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)-3-(trifluoromethyl)anilino]pyrimidin-5-yl]methanone (CID 122520516) is azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(4-methylpiperazin-1-yl)-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)-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)-3-(trifluoromethyl)anilino]pyrimidin-5-yl]methanone is Cc1cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCN(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)-3-(trifluoromethyl)anilino]pyrimidin-5-yl]methanone?
The InChIKey is XBLZFPSLUNFNHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F4N7O2/c1-17-14-19-21(36-17)5-7-23(25(19)30)42-27-24(28(41)40-8-3-9-40)26(34-16-35-27)37-18-4-6-22(20(15-18)29(31,32)33)39-12-10-38(2)11-13-39/h4-7,14-16,36H,3,8-13H2,1-2H3,(H,34,35,37).
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)-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)-3-(trifluoromethyl)anilino]pyrimidin-5-yl]methanone has a molecular weight of 583.59 g/mol, XLogP of 5.56, 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-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrimidin-5-yl]methanone is sourced from PubChem (CID 122520516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).