[5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamate

C36H39FN8O3 — CID 91525505

IUPAC[5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamate
SMILESCc1nc(-c2ccc(-c3ccc(C)c(C)c3C)c(COC(=O)Nc3ccnc(Nc4ccc(N5CCN(C)C(C)C5)c(F)c4)n3)c2)no1
InChIInChI=1S/C36H39FN8O3/c1-21-7-10-29(24(4)23(21)3)30-11-8-26(34-39-25(5)48-43-34)17-27(30)20-47-36(46)42-33-13-14-38-35(41-33)40-28-9-12-32(31(37)18-28)45-16-15-44(6)22(2)19-45/h7-14,17-18,22H,15-16,19-20H2,1-6H3,(H2,38,40,41,42,46)
InChIKeyXLTJBKDCOMDBBZ-UHFFFAOYSA-N
MW650.76 g/mol
LogP7.20
Rot. Bonds8

About [5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamate

[5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamate (PubChem CID 91525505) has the molecular formula C36H39FN8O3 and a molecular weight of 650.76 g/mol. Its IUPAC name is [5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamate.

Molecular Properties

Compound Name[5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamate
PubChem CID91525505
Molecular FormulaC36H39FN8O3
Molecular Weight650.76 g/mol
Exact Mass650.31
IUPAC Name[5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamate
SMILESCc1nc(-c2ccc(-c3ccc(C)c(C)c3C)c(COC(=O)Nc3ccnc(Nc4ccc(N5CCN(C)C(C)C5)c(F)c4)n3)c2)no1
InChIInChI=1S/C36H39FN8O3/c1-21-7-10-29(24(4)23(21)3)30-11-8-26(34-39-25(5)48-43-34)17-27(30)20-47-36(46)42-33-13-14-38-35(41-33)40-28-9-12-32(31(37)18-28)45-16-15-44(6)22(2)19-45/h7-14,17-18,22H,15-16,19-20H2,1-6H3,(H2,38,40,41,42,46)
InChIKeyXLTJBKDCOMDBBZ-UHFFFAOYSA-N
XLogP7.20
TPSA121.54 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.76
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamate 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 [5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamate?
The IUPAC name of [5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamate (CID 91525505) is [5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamate.
What is the SMILES notation for [5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamate?
The canonical SMILES for [5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamate is Cc1nc(-c2ccc(-c3ccc(C)c(C)c3C)c(COC(=O)Nc3ccnc(Nc4ccc(N5CCN(C)C(C)C5)c(F)c4)n3)c2)no1.
What is the InChIKey of [5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamate?
The InChIKey is XLTJBKDCOMDBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39FN8O3/c1-21-7-10-29(24(4)23(21)3)30-11-8-26(34-39-25(5)48-43-34)17-27(30)20-47-36(46)42-33-13-14-38-35(41-33)40-28-9-12-32(31(37)18-28)45-16-15-44(6)22(2)19-45/h7-14,17-18,22H,15-16,19-20H2,1-6H3,(H2,38,40,41,42,46).
What are the key properties of [5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamate?
[5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamate has a molecular weight of 650.76 g/mol, XLogP of 7.20, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 91525505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).