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

C27H27F2N7O2 — CID 122520531

IUPACazetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(3-fluoro-4-piperazin-1-ylanilino)pyrimidin-5-yl]methanone
SMILESCc1cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCNCC5)c(F)c4)c3C(=O)N3CCC3)ccc2[nH]1
InChIInChI=1S/C27H27F2N7O2/c1-16-13-18-20(33-16)4-6-22(24(18)29)38-26-23(27(37)36-9-2-10-36)25(31-15-32-26)34-17-3-5-21(19(28)14-17)35-11-7-30-8-12-35/h3-6,13-15,30,33H,2,7-12H2,1H3,(H,31,32,34)
InChIKeyYEYSLZFEWDCSJA-UHFFFAOYSA-N
MW519.56 g/mol
LogP4.34
Rot. Bonds6

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

azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(3-fluoro-4-piperazin-1-ylanilino)pyrimidin-5-yl]methanone (PubChem CID 122520531) has the molecular formula C27H27F2N7O2 and a molecular weight of 519.56 g/mol. Its IUPAC name is azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(3-fluoro-4-piperazin-1-ylanilino)pyrimidin-5-yl]methanone.

Molecular Properties

Compound Nameazetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(3-fluoro-4-piperazin-1-ylanilino)pyrimidin-5-yl]methanone
PubChem CID122520531
Molecular FormulaC27H27F2N7O2
Molecular Weight519.56 g/mol
Exact Mass519.22
IUPAC Nameazetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(3-fluoro-4-piperazin-1-ylanilino)pyrimidin-5-yl]methanone
SMILESCc1cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCNCC5)c(F)c4)c3C(=O)N3CCC3)ccc2[nH]1
InChIInChI=1S/C27H27F2N7O2/c1-16-13-18-20(33-16)4-6-22(24(18)29)38-26-23(27(37)36-9-2-10-36)25(31-15-32-26)34-17-3-5-21(19(28)14-17)35-11-7-30-8-12-35/h3-6,13-15,30,33H,2,7-12H2,1H3,(H,31,32,34)
InChIKeyYEYSLZFEWDCSJA-UHFFFAOYSA-N
XLogP4.34
TPSA98.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.56
LogP ≤ 54.34
H-Bond Donors ≤ 53
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-(3-fluoro-4-piperazin-1-ylanilino)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-(3-fluoro-4-piperazin-1-ylanilino)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-piperazin-1-ylanilino)pyrimidin-5-yl]methanone (CID 122520531) is azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(3-fluoro-4-piperazin-1-ylanilino)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-piperazin-1-ylanilino)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-piperazin-1-ylanilino)pyrimidin-5-yl]methanone is Cc1cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCNCC5)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-piperazin-1-ylanilino)pyrimidin-5-yl]methanone?
The InChIKey is YEYSLZFEWDCSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N7O2/c1-16-13-18-20(33-16)4-6-22(24(18)29)38-26-23(27(37)36-9-2-10-36)25(31-15-32-26)34-17-3-5-21(19(28)14-17)35-11-7-30-8-12-35/h3-6,13-15,30,33H,2,7-12H2,1H3,(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-piperazin-1-ylanilino)pyrimidin-5-yl]methanone?
azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(3-fluoro-4-piperazin-1-ylanilino)pyrimidin-5-yl]methanone has a molecular weight of 519.56 g/mol, XLogP of 4.34, 6 rotatable bonds, 3 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-piperazin-1-ylanilino)pyrimidin-5-yl]methanone is sourced from PubChem (CID 122520531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).