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

C29H27F2N5O2S — CID 134541427

IUPACN-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-(4-fluorophenyl)-5-methylsulfanylpyrimidin-2-yl]amino]benzamide
SMILESCSc1cnc(Nc2ccc(C(=O)Nc3cc(CN4CCOCC4)ccc3F)cc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C29H27F2N5O2S/c1-39-26-17-32-29(35-27(26)20-3-7-22(30)8-4-20)33-23-9-5-21(6-10-23)28(37)34-25-16-19(2-11-24(25)31)18-36-12-14-38-15-13-36/h2-11,16-17H,12-15,18H2,1H3,(H,34,37)(H,32,33,35)
InChIKeyDEILAFSZEAJMGT-UHFFFAOYSA-N
MW547.63 g/mol
LogP5.97
Rot. Bonds8

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

N-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-(4-fluorophenyl)-5-methylsulfanylpyrimidin-2-yl]amino]benzamide (PubChem CID 134541427) has the molecular formula C29H27F2N5O2S and a molecular weight of 547.63 g/mol. Its IUPAC name is N-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-(4-fluorophenyl)-5-methylsulfanylpyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-(4-fluorophenyl)-5-methylsulfanylpyrimidin-2-yl]amino]benzamide
PubChem CID134541427
Molecular FormulaC29H27F2N5O2S
Molecular Weight547.63 g/mol
Exact Mass547.19
IUPAC NameN-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-(4-fluorophenyl)-5-methylsulfanylpyrimidin-2-yl]amino]benzamide
SMILESCSc1cnc(Nc2ccc(C(=O)Nc3cc(CN4CCOCC4)ccc3F)cc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C29H27F2N5O2S/c1-39-26-17-32-29(35-27(26)20-3-7-22(30)8-4-20)33-23-9-5-21(6-10-23)28(37)34-25-16-19(2-11-24(25)31)18-36-12-14-38-15-13-36/h2-11,16-17H,12-15,18H2,1H3,(H,34,37)(H,32,33,35)
InChIKeyDEILAFSZEAJMGT-UHFFFAOYSA-N
XLogP5.97
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.63
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[4-(4-fluorophenyl)-5-methylsulfanylpyrimidin-2-yl]amino]-N-[3-(morpholin-4-ylmethyl)phenyl]benzamide
CID 134541765
N-[5-[(dimethylamino)methyl]-2-methylphenyl]-4-[[4-(4-fluorophenyl)-5-methylsulfanylpyrimidin-2-yl]amino]benzamide
CID 134541388
4-[[4-(4-fluorophenyl)-5-methoxypyrimidin-2-yl]amino]-N-[2-methyl-5-(piperazin-1-ylmethyl)phenyl]benzamide
CID 134541768
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
N-(aminomethyl)-4-[2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]benzamide
CID 70864464
N-[2-amino-5-(6-fluoro-3-pyridinyl)phenyl]-4-(morpholin-4-ylmethyl)benzamide
CID 69101495
N-(2,6-dimethylphenyl)-4-[[5-methyl-4-(4-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]benzamide
CID 72725627
N-(3-fluorophenyl)-4-(morpholin-4-ylmethyl)benzamide
CID 674229
N-[3-chloro-2-(trifluoromethyl)phenyl]-4-[[4-(4-cyanophenyl)-5-methylsulfanylpyrimidin-2-yl]amino]benzamide
CID 134544032
6-(4-fluorophenyl)-N-[4-methoxy-3-[(2-morpholin-4-ylacetyl)amino]phenyl]pyridine-3-carboxamide
CID 90464932
N-(2,4-dichlorophenyl)-4-(morpholin-4-ylmethyl)benzamide
CID 27825531

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-(4-fluorophenyl)-5-methylsulfanylpyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-(4-fluorophenyl)-5-methylsulfanylpyrimidin-2-yl]amino]benzamide (CID 134541427) is N-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-(4-fluorophenyl)-5-methylsulfanylpyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-(4-fluorophenyl)-5-methylsulfanylpyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-(4-fluorophenyl)-5-methylsulfanylpyrimidin-2-yl]amino]benzamide is CSc1cnc(Nc2ccc(C(=O)Nc3cc(CN4CCOCC4)ccc3F)cc2)nc1-c1ccc(F)cc1.
What is the InChIKey of N-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-(4-fluorophenyl)-5-methylsulfanylpyrimidin-2-yl]amino]benzamide?
The InChIKey is DEILAFSZEAJMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N5O2S/c1-39-26-17-32-29(35-27(26)20-3-7-22(30)8-4-20)33-23-9-5-21(6-10-23)28(37)34-25-16-19(2-11-24(25)31)18-36-12-14-38-15-13-36/h2-11,16-17H,12-15,18H2,1H3,(H,34,37)(H,32,33,35).
What are the key properties of N-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-(4-fluorophenyl)-5-methylsulfanylpyrimidin-2-yl]amino]benzamide?
N-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-(4-fluorophenyl)-5-methylsulfanylpyrimidin-2-yl]amino]benzamide has a molecular weight of 547.63 g/mol, XLogP of 5.97, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-(4-fluorophenyl)-5-methylsulfanylpyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 134541427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).