N-[5-(diethylaminomethyl)-2-methylphenyl]-6-[[5-methylsulfanyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]pyridine-3-carboxamide

C30H31F3N6O2S — CID 134542416

IUPACN-[5-(diethylaminomethyl)-2-methylphenyl]-6-[[5-methylsulfanyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]pyridine-3-carboxamide
SMILESCCN(CC)Cc1ccc(C)c(NC(=O)c2ccc(Nc3ncc(SC)c(-c4ccc(OC(F)(F)F)cc4)n3)nc2)c1
InChIInChI=1S/C30H31F3N6O2S/c1-5-39(6-2)18-20-8-7-19(3)24(15-20)36-28(40)22-11-14-26(34-16-22)37-29-35-17-25(42-4)27(38-29)21-9-12-23(13-10-21)41-30(31,32)33/h7-17H,5-6,18H2,1-4H3,(H,36,40)(H,34,35,37,38)
InChIKeyVYUKYIOSBCBOCV-UHFFFAOYSA-N
MW596.68 g/mol
LogP7.31
Rot. Bonds11

About N-[5-(diethylaminomethyl)-2-methylphenyl]-6-[[5-methylsulfanyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]pyridine-3-carboxamide

N-[5-(diethylaminomethyl)-2-methylphenyl]-6-[[5-methylsulfanyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]pyridine-3-carboxamide (PubChem CID 134542416) has the molecular formula C30H31F3N6O2S and a molecular weight of 596.68 g/mol. Its IUPAC name is N-[5-(diethylaminomethyl)-2-methylphenyl]-6-[[5-methylsulfanyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-(diethylaminomethyl)-2-methylphenyl]-6-[[5-methylsulfanyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]pyridine-3-carboxamide
PubChem CID134542416
Molecular FormulaC30H31F3N6O2S
Molecular Weight596.68 g/mol
Exact Mass596.22
IUPAC NameN-[5-(diethylaminomethyl)-2-methylphenyl]-6-[[5-methylsulfanyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]pyridine-3-carboxamide
SMILESCCN(CC)Cc1ccc(C)c(NC(=O)c2ccc(Nc3ncc(SC)c(-c4ccc(OC(F)(F)F)cc4)n3)nc2)c1
InChIInChI=1S/C30H31F3N6O2S/c1-5-39(6-2)18-20-8-7-19(3)24(15-20)36-28(40)22-11-14-26(34-16-22)37-29-35-17-25(42-4)27(38-29)21-9-12-23(13-10-21)41-30(31,32)33/h7-17H,5-6,18H2,1-4H3,(H,36,40)(H,34,35,37,38)
InChIKeyVYUKYIOSBCBOCV-UHFFFAOYSA-N
XLogP7.31
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.68
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[5-[(dimethylamino)methyl]-2-methylphenyl]-4-[[4-(4-fluorophenyl)-5-methylsulfanylpyrimidin-2-yl]amino]benzamide
CID 134541388
N-[3-(diethylamino)propyl]-4-methyl-3-[[4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzoyl]amino]benzamide
CID 77108320
N-(5-hydroxy-2-methylphenyl)-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 141359113
N-(2,6-dimethylphenyl)-4-[[5-ethyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 72724860
N-[2-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 127038573
N-(2,6-dimethylphenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 72724930
N-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-(4-fluorophenyl)-5-methylsulfanylpyrimidin-2-yl]amino]benzamide
CID 134541427
N-[5-(chloromethyl)-2-methylphenyl]-3-fluoro-4-[(5-methyl-4-phenylpyrimidin-2-yl)amino]benzamide
CID 141359197
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(trifluoromethoxy)benzamide
CID 10298544
4-[[4-(4-fluorophenyl)-5-methylsulfanyl-2-pyridinyl]amino]-N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide
CID 134541306
N-(5-chloro-2-methylphenyl)-4-(trifluoromethoxy)benzamide
CID 2107466
4-[[4-(4-fluorophenyl)-5-methoxypyrimidin-2-yl]amino]-N-[2-methyl-5-(piperazin-1-ylmethyl)phenyl]benzamide
CID 134541768

Frequently Asked Questions

What is the IUPAC name of N-[5-(diethylaminomethyl)-2-methylphenyl]-6-[[5-methylsulfanyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]pyridine-3-carboxamide?
The IUPAC name of N-[5-(diethylaminomethyl)-2-methylphenyl]-6-[[5-methylsulfanyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]pyridine-3-carboxamide (CID 134542416) is N-[5-(diethylaminomethyl)-2-methylphenyl]-6-[[5-methylsulfanyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]pyridine-3-carboxamide.
What is the SMILES notation for N-[5-(diethylaminomethyl)-2-methylphenyl]-6-[[5-methylsulfanyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]pyridine-3-carboxamide?
The canonical SMILES for N-[5-(diethylaminomethyl)-2-methylphenyl]-6-[[5-methylsulfanyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]pyridine-3-carboxamide is CCN(CC)Cc1ccc(C)c(NC(=O)c2ccc(Nc3ncc(SC)c(-c4ccc(OC(F)(F)F)cc4)n3)nc2)c1.
What is the InChIKey of N-[5-(diethylaminomethyl)-2-methylphenyl]-6-[[5-methylsulfanyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]pyridine-3-carboxamide?
The InChIKey is VYUKYIOSBCBOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N6O2S/c1-5-39(6-2)18-20-8-7-19(3)24(15-20)36-28(40)22-11-14-26(34-16-22)37-29-35-17-25(42-4)27(38-29)21-9-12-23(13-10-21)41-30(31,32)33/h7-17H,5-6,18H2,1-4H3,(H,36,40)(H,34,35,37,38).
What are the key properties of N-[5-(diethylaminomethyl)-2-methylphenyl]-6-[[5-methylsulfanyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]pyridine-3-carboxamide?
N-[5-(diethylaminomethyl)-2-methylphenyl]-6-[[5-methylsulfanyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]pyridine-3-carboxamide has a molecular weight of 596.68 g/mol, XLogP of 7.31, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(diethylaminomethyl)-2-methylphenyl]-6-[[5-methylsulfanyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 134542416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).