N-(2,6-difluorophenyl)-N-[6-[5-[1-(4-fluoroanilino)ethenyl]-2-methylphenyl]-5-(methylaminomethyl)-2-methylsulfinylpyrimidin-4-yl]formamide

C29H26F3N5O2S — CID 143302572

IUPACN-(2,6-difluorophenyl)-N-[6-[5-[1-(4-fluoroanilino)ethenyl]-2-methylphenyl]-5-(methylaminomethyl)-2-methylsulfinylpyrimidin-4-yl]formamide
SMILESC=C(Nc1ccc(F)cc1)c1ccc(C)c(-c2nc(S(C)=O)nc(N(C=O)c3c(F)cccc3F)c2CNC)c1
InChIInChI=1S/C29H26F3N5O2S/c1-17-8-9-19(18(2)34-21-12-10-20(30)11-13-21)14-22(17)26-23(15-33-3)28(36-29(35-26)40(4)39)37(16-38)27-24(31)6-5-7-25(27)32/h5-14,16,33-34H,2,15H2,1,3-4H3
InChIKeyBNXVNWWXQZOYCJ-UHFFFAOYSA-N
MW565.62 g/mol
LogP5.70
Rot. Bonds10

About N-(2,6-difluorophenyl)-N-[6-[5-[1-(4-fluoroanilino)ethenyl]-2-methylphenyl]-5-(methylaminomethyl)-2-methylsulfinylpyrimidin-4-yl]formamide

N-(2,6-difluorophenyl)-N-[6-[5-[1-(4-fluoroanilino)ethenyl]-2-methylphenyl]-5-(methylaminomethyl)-2-methylsulfinylpyrimidin-4-yl]formamide (PubChem CID 143302572) has the molecular formula C29H26F3N5O2S and a molecular weight of 565.62 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-N-[6-[5-[1-(4-fluoroanilino)ethenyl]-2-methylphenyl]-5-(methylaminomethyl)-2-methylsulfinylpyrimidin-4-yl]formamide.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-N-[6-[5-[1-(4-fluoroanilino)ethenyl]-2-methylphenyl]-5-(methylaminomethyl)-2-methylsulfinylpyrimidin-4-yl]formamide
PubChem CID143302572
Molecular FormulaC29H26F3N5O2S
Molecular Weight565.62 g/mol
Exact Mass565.18
IUPAC NameN-(2,6-difluorophenyl)-N-[6-[5-[1-(4-fluoroanilino)ethenyl]-2-methylphenyl]-5-(methylaminomethyl)-2-methylsulfinylpyrimidin-4-yl]formamide
SMILESC=C(Nc1ccc(F)cc1)c1ccc(C)c(-c2nc(S(C)=O)nc(N(C=O)c3c(F)cccc3F)c2CNC)c1
InChIInChI=1S/C29H26F3N5O2S/c1-17-8-9-19(18(2)34-21-12-10-20(30)11-13-21)14-22(17)26-23(15-33-3)28(36-29(35-26)40(4)39)37(16-38)27-24(31)6-5-7-25(27)32/h5-14,16,33-34H,2,15H2,1,3-4H3
InChIKeyBNXVNWWXQZOYCJ-UHFFFAOYSA-N
XLogP5.70
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.62
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-(2,6-difluorophenyl)-N-[2-methyl-5-(methylaminomethyl)-6-[2-methyl-5-[1-(propylamino)ethenyl]phenyl]pyrimidin-4-yl]formamide;ethane;formaldehyde
CID 143302428
tert-butyl N-[2-[[4-(2,6-difluoro-N-formylanilino)-5-(methylaminomethyl)-6-[2-methyl-5-(propan-2-ylcarbamoyl)phenyl]pyrimidin-2-yl]amino]ethyl]-N-methylcarbamate
CID 143302691
3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-fluorophenyl)-4-methylbenzamide;3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-fluorophenyl)-4-methylbenzamide
CID 157498553
N-(2,6-difluorophenyl)-N-[2-[2-(dimethylamino)ethylamino]-5-(methylaminomethyl)-6-(4-methylpenta-1,3-dien-3-yl)pyrimidin-4-yl]formamide
CID 143302649
8-(2,6-difluorophenyl)-4-[2-methyl-5-[1-(4-methylanilino)ethenyl]phenyl]-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
CID 143302559
N-[3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]thiophene-3-carboxamide
CID 11950096
4-fluoro-N-[1-(3-methylsulfanylphenyl)ethenyl]aniline
CID 166668682
3-(4-fluoro-N-prop-1-en-2-ylanilino)-4-methyl-N-[4-(2-oxoethyl)phenyl]benzamide
CID 143868957
3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxido-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-7-ium-4-yl]-4-methyl-N-propylbenzamide
CID 87859038
tert-butyl-[[1-[8-(2,6-difluorophenyl)-4-[5-[(4-fluorophenyl)carbamoyl]-2-methylphenyl]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]piperidin-4-yl]methyl]carbamic acid
CID 68701653
3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide;3-[8-(2,6-difluorophenyl)-7-oxo-2-(3-pentan-3-ylimidazolidin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide
CID 159266970
8-(2,6-difluorophenyl)-4-[2-methyl-5-[1-(propan-2-ylamino)ethenyl]phenyl]-2-pyrrolidin-1-yl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
CID 143302407

Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-N-[6-[5-[1-(4-fluoroanilino)ethenyl]-2-methylphenyl]-5-(methylaminomethyl)-2-methylsulfinylpyrimidin-4-yl]formamide?
The IUPAC name of N-(2,6-difluorophenyl)-N-[6-[5-[1-(4-fluoroanilino)ethenyl]-2-methylphenyl]-5-(methylaminomethyl)-2-methylsulfinylpyrimidin-4-yl]formamide (CID 143302572) is N-(2,6-difluorophenyl)-N-[6-[5-[1-(4-fluoroanilino)ethenyl]-2-methylphenyl]-5-(methylaminomethyl)-2-methylsulfinylpyrimidin-4-yl]formamide.
What is the SMILES notation for N-(2,6-difluorophenyl)-N-[6-[5-[1-(4-fluoroanilino)ethenyl]-2-methylphenyl]-5-(methylaminomethyl)-2-methylsulfinylpyrimidin-4-yl]formamide?
The canonical SMILES for N-(2,6-difluorophenyl)-N-[6-[5-[1-(4-fluoroanilino)ethenyl]-2-methylphenyl]-5-(methylaminomethyl)-2-methylsulfinylpyrimidin-4-yl]formamide is C=C(Nc1ccc(F)cc1)c1ccc(C)c(-c2nc(S(C)=O)nc(N(C=O)c3c(F)cccc3F)c2CNC)c1.
What is the InChIKey of N-(2,6-difluorophenyl)-N-[6-[5-[1-(4-fluoroanilino)ethenyl]-2-methylphenyl]-5-(methylaminomethyl)-2-methylsulfinylpyrimidin-4-yl]formamide?
The InChIKey is BNXVNWWXQZOYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N5O2S/c1-17-8-9-19(18(2)34-21-12-10-20(30)11-13-21)14-22(17)26-23(15-33-3)28(36-29(35-26)40(4)39)37(16-38)27-24(31)6-5-7-25(27)32/h5-14,16,33-34H,2,15H2,1,3-4H3.
What are the key properties of N-(2,6-difluorophenyl)-N-[6-[5-[1-(4-fluoroanilino)ethenyl]-2-methylphenyl]-5-(methylaminomethyl)-2-methylsulfinylpyrimidin-4-yl]formamide?
N-(2,6-difluorophenyl)-N-[6-[5-[1-(4-fluoroanilino)ethenyl]-2-methylphenyl]-5-(methylaminomethyl)-2-methylsulfinylpyrimidin-4-yl]formamide has a molecular weight of 565.62 g/mol, XLogP of 5.70, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluorophenyl)-N-[6-[5-[1-(4-fluoroanilino)ethenyl]-2-methylphenyl]-5-(methylaminomethyl)-2-methylsulfinylpyrimidin-4-yl]formamide is sourced from PubChem (CID 143302572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).