4-[[4-(4-fluorophenyl)-5-methylsulfanylpyrimidin-2-yl]amino]-N-[3-(morpholin-4-ylmethyl)phenyl]benzamide

C29H28FN5O2S — CID 134541765

IUPAC4-[[4-(4-fluorophenyl)-5-methylsulfanylpyrimidin-2-yl]amino]-N-[3-(morpholin-4-ylmethyl)phenyl]benzamide
SMILESCSc1cnc(Nc2ccc(C(=O)Nc3cccc(CN4CCOCC4)c3)cc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C29H28FN5O2S/c1-38-26-18-31-29(34-27(26)21-5-9-23(30)10-6-21)33-24-11-7-22(8-12-24)28(36)32-25-4-2-3-20(17-25)19-35-13-15-37-16-14-35/h2-12,17-18H,13-16,19H2,1H3,(H,32,36)(H,31,33,34)
InChIKeyLWASQCCLVPWVKH-UHFFFAOYSA-N
MW529.64 g/mol
LogP5.83
Rot. Bonds8

About 4-[[4-(4-fluorophenyl)-5-methylsulfanylpyrimidin-2-yl]amino]-N-[3-(morpholin-4-ylmethyl)phenyl]benzamide

4-[[4-(4-fluorophenyl)-5-methylsulfanylpyrimidin-2-yl]amino]-N-[3-(morpholin-4-ylmethyl)phenyl]benzamide (PubChem CID 134541765) has the molecular formula C29H28FN5O2S and a molecular weight of 529.64 g/mol. Its IUPAC name is 4-[[4-(4-fluorophenyl)-5-methylsulfanylpyrimidin-2-yl]amino]-N-[3-(morpholin-4-ylmethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-[[4-(4-fluorophenyl)-5-methylsulfanylpyrimidin-2-yl]amino]-N-[3-(morpholin-4-ylmethyl)phenyl]benzamide
PubChem CID134541765
Molecular FormulaC29H28FN5O2S
Molecular Weight529.64 g/mol
Exact Mass529.19
IUPAC Name4-[[4-(4-fluorophenyl)-5-methylsulfanylpyrimidin-2-yl]amino]-N-[3-(morpholin-4-ylmethyl)phenyl]benzamide
SMILESCSc1cnc(Nc2ccc(C(=O)Nc3cccc(CN4CCOCC4)c3)cc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C29H28FN5O2S/c1-38-26-18-31-29(34-27(26)21-5-9-23(30)10-6-21)33-24-11-7-22(8-12-24)28(36)32-25-4-2-3-20(17-25)19-35-13-15-37-16-14-35/h2-12,17-18H,13-16,19H2,1H3,(H,32,36)(H,31,33,34)
InChIKeyLWASQCCLVPWVKH-UHFFFAOYSA-N
XLogP5.83
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.64
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[4-(4-fluorophenyl)-5-methylsulfanylpyrimidin-2-yl]amino]-N-[3-(morpholin-4-ylmethyl)phenyl]benzamide 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 4-[[4-(4-fluorophenyl)-5-methylsulfanylpyrimidin-2-yl]amino]-N-[3-(morpholin-4-ylmethyl)phenyl]benzamide?
The IUPAC name of 4-[[4-(4-fluorophenyl)-5-methylsulfanylpyrimidin-2-yl]amino]-N-[3-(morpholin-4-ylmethyl)phenyl]benzamide (CID 134541765) is 4-[[4-(4-fluorophenyl)-5-methylsulfanylpyrimidin-2-yl]amino]-N-[3-(morpholin-4-ylmethyl)phenyl]benzamide.
What is the SMILES notation for 4-[[4-(4-fluorophenyl)-5-methylsulfanylpyrimidin-2-yl]amino]-N-[3-(morpholin-4-ylmethyl)phenyl]benzamide?
The canonical SMILES for 4-[[4-(4-fluorophenyl)-5-methylsulfanylpyrimidin-2-yl]amino]-N-[3-(morpholin-4-ylmethyl)phenyl]benzamide is CSc1cnc(Nc2ccc(C(=O)Nc3cccc(CN4CCOCC4)c3)cc2)nc1-c1ccc(F)cc1.
What is the InChIKey of 4-[[4-(4-fluorophenyl)-5-methylsulfanylpyrimidin-2-yl]amino]-N-[3-(morpholin-4-ylmethyl)phenyl]benzamide?
The InChIKey is LWASQCCLVPWVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5O2S/c1-38-26-18-31-29(34-27(26)21-5-9-23(30)10-6-21)33-24-11-7-22(8-12-24)28(36)32-25-4-2-3-20(17-25)19-35-13-15-37-16-14-35/h2-12,17-18H,13-16,19H2,1H3,(H,32,36)(H,31,33,34).
What are the key properties of 4-[[4-(4-fluorophenyl)-5-methylsulfanylpyrimidin-2-yl]amino]-N-[3-(morpholin-4-ylmethyl)phenyl]benzamide?
4-[[4-(4-fluorophenyl)-5-methylsulfanylpyrimidin-2-yl]amino]-N-[3-(morpholin-4-ylmethyl)phenyl]benzamide has a molecular weight of 529.64 g/mol, XLogP of 5.83, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-fluorophenyl)-5-methylsulfanylpyrimidin-2-yl]amino]-N-[3-(morpholin-4-ylmethyl)phenyl]benzamide is sourced from PubChem (CID 134541765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).