N-[5-[(dimethylamino)methyl]-2-methylphenyl]-4-[[4-(4-fluorophenyl)-5-methylsulfanylpyrimidin-2-yl]amino]benzamide

C28H28FN5OS — CID 134541388

IUPACN-[5-[(dimethylamino)methyl]-2-methylphenyl]-4-[[4-(4-fluorophenyl)-5-methylsulfanylpyrimidin-2-yl]amino]benzamide
SMILESCSc1cnc(Nc2ccc(C(=O)Nc3cc(CN(C)C)ccc3C)cc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C28H28FN5OS/c1-18-5-6-19(17-34(2)3)15-24(18)32-27(35)21-9-13-23(14-10-21)31-28-30-16-25(36-4)26(33-28)20-7-11-22(29)12-8-20/h5-16H,17H2,1-4H3,(H,32,35)(H,30,31,33)
InChIKeyFQKHXKWZLDLXHM-UHFFFAOYSA-N
MW501.63 g/mol
LogP6.37
Rot. Bonds8

About N-[5-[(dimethylamino)methyl]-2-methylphenyl]-4-[[4-(4-fluorophenyl)-5-methylsulfanylpyrimidin-2-yl]amino]benzamide

N-[5-[(dimethylamino)methyl]-2-methylphenyl]-4-[[4-(4-fluorophenyl)-5-methylsulfanylpyrimidin-2-yl]amino]benzamide (PubChem CID 134541388) has the molecular formula C28H28FN5OS and a molecular weight of 501.63 g/mol. Its IUPAC name is N-[5-[(dimethylamino)methyl]-2-methylphenyl]-4-[[4-(4-fluorophenyl)-5-methylsulfanylpyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-[5-[(dimethylamino)methyl]-2-methylphenyl]-4-[[4-(4-fluorophenyl)-5-methylsulfanylpyrimidin-2-yl]amino]benzamide
PubChem CID134541388
Molecular FormulaC28H28FN5OS
Molecular Weight501.63 g/mol
Exact Mass501.20
IUPAC NameN-[5-[(dimethylamino)methyl]-2-methylphenyl]-4-[[4-(4-fluorophenyl)-5-methylsulfanylpyrimidin-2-yl]amino]benzamide
SMILESCSc1cnc(Nc2ccc(C(=O)Nc3cc(CN(C)C)ccc3C)cc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C28H28FN5OS/c1-18-5-6-19(17-34(2)3)15-24(18)32-27(35)21-9-13-23(14-10-21)31-28-30-16-25(36-4)26(33-28)20-7-11-22(29)12-8-20/h5-16H,17H2,1-4H3,(H,32,35)(H,30,31,33)
InChIKeyFQKHXKWZLDLXHM-UHFFFAOYSA-N
XLogP6.37
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.63
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-(diethylaminomethyl)-2-methylphenyl]-6-[[5-methylsulfanyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]pyridine-3-carboxamide
CID 134542416
4-[[4-(4-fluorophenyl)-5-methoxypyrimidin-2-yl]amino]-N-[2-methyl-5-(piperazin-1-ylmethyl)phenyl]benzamide
CID 134541768
4-[[4-(4-fluorophenyl)-5-methylsulfanylpyrimidin-2-yl]amino]-N-[3-(morpholin-4-ylmethyl)phenyl]benzamide
CID 134541765
4-[[4-(4-fluorophenyl)-5-methylsulfanyl-2-pyridinyl]amino]-N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide
CID 134541306
4-[[4-(2-bromophenyl)quinazolin-2-yl]amino]-N-[5-[(dimethylamino)methyl]-2-methylphenyl]benzamide
CID 25073319
4-[[4-(5-aminocyclopenta-1,3-dien-1-yl)quinazolin-2-yl]amino]-N-[5-[(dimethylamino)methyl]-2-methylphenyl]benzamide
CID 25073626
4-[[4-(2,3-dichlorophenyl)quinazolin-2-yl]amino]-N-[5-[(dimethylamino)methyl]-2-methylphenyl]benzamide
CID 25073323
N-[2-(aminomethyl)-5-[(dimethylamino)methyl]phenyl]-4-[[4-(2,6-difluorophenyl)quinazolin-2-yl]amino]benzamide
CID 174721233
N-[3-chloro-2-(trifluoromethyl)phenyl]-4-[[4-(4-cyanophenyl)-5-methylsulfanylpyrimidin-2-yl]amino]benzamide
CID 134544032
N-[5-(chloromethyl)-2-methylphenyl]-3-fluoro-4-[(5-methyl-4-phenylpyrimidin-2-yl)amino]benzamide
CID 141359197
N-(5-hydroxy-2-methylphenyl)-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 141359113

Frequently Asked Questions

What is the IUPAC name of N-[5-[(dimethylamino)methyl]-2-methylphenyl]-4-[[4-(4-fluorophenyl)-5-methylsulfanylpyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-[5-[(dimethylamino)methyl]-2-methylphenyl]-4-[[4-(4-fluorophenyl)-5-methylsulfanylpyrimidin-2-yl]amino]benzamide (CID 134541388) is N-[5-[(dimethylamino)methyl]-2-methylphenyl]-4-[[4-(4-fluorophenyl)-5-methylsulfanylpyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-[5-[(dimethylamino)methyl]-2-methylphenyl]-4-[[4-(4-fluorophenyl)-5-methylsulfanylpyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-[5-[(dimethylamino)methyl]-2-methylphenyl]-4-[[4-(4-fluorophenyl)-5-methylsulfanylpyrimidin-2-yl]amino]benzamide is CSc1cnc(Nc2ccc(C(=O)Nc3cc(CN(C)C)ccc3C)cc2)nc1-c1ccc(F)cc1.
What is the InChIKey of N-[5-[(dimethylamino)methyl]-2-methylphenyl]-4-[[4-(4-fluorophenyl)-5-methylsulfanylpyrimidin-2-yl]amino]benzamide?
The InChIKey is FQKHXKWZLDLXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN5OS/c1-18-5-6-19(17-34(2)3)15-24(18)32-27(35)21-9-13-23(14-10-21)31-28-30-16-25(36-4)26(33-28)20-7-11-22(29)12-8-20/h5-16H,17H2,1-4H3,(H,32,35)(H,30,31,33).
What are the key properties of N-[5-[(dimethylamino)methyl]-2-methylphenyl]-4-[[4-(4-fluorophenyl)-5-methylsulfanylpyrimidin-2-yl]amino]benzamide?
N-[5-[(dimethylamino)methyl]-2-methylphenyl]-4-[[4-(4-fluorophenyl)-5-methylsulfanylpyrimidin-2-yl]amino]benzamide has a molecular weight of 501.63 g/mol, XLogP of 6.37, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(dimethylamino)methyl]-2-methylphenyl]-4-[[4-(4-fluorophenyl)-5-methylsulfanylpyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 134541388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).