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

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Related Compounds

N-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-(4-fluorophenyl)-5-methylsulfanylpyrimidin-2-yl]amino]benzamide
CID 134541427
N-[5-[(dimethylamino)methyl]-2-methylphenyl]-4-[[4-(4-fluorophenyl)-5-methylsulfanylpyrimidin-2-yl]amino]benzamide
CID 134541388
N-(3-fluorophenyl)-4-(morpholin-4-ylmethyl)benzamide
CID 674229
N-[3-(morpholin-4-ylmethyl)phenyl]-4-(trifluoromethylsulfanyl)benzamide
CID 47776622
4-[[4-(4-fluorophenyl)-5-methoxypyrimidin-2-yl]amino]-N-[2-methyl-5-(piperazin-1-ylmethyl)phenyl]benzamide
CID 134541768
3-(4-methoxyphenyl)-N-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrazole-5-carboxamide
CID 19508813
N-[3-(morpholin-4-ylmethyl)phenyl]-4-pentoxybenzamide
CID 52751437
N-(2,6-dimethylphenyl)-4-[[5-methyl-4-(4-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]benzamide
CID 72725627
4-[[4-(1-ethylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]benzamide
CID 127025205
4-[[4-(4-fluorophenyl)-5-methylsulfanyl-2-pyridinyl]amino]-N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide
CID 134541306
1-N'-(4-fluorophenyl)-1-N-[4-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
CID 164620662
N-(3-amino-4-methylphenyl)-4-(morpholin-4-ylmethyl)benzamide
CID 141217445

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).