N-[(2,4-dimethoxyphenyl)methyl]-N-[4-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2,3-difluorophenyl]sulfanyl-6-fluoropyridin-2-amine

C27H31F3N4O2S — CID 177005639

IUPACN-[(2,4-dimethoxyphenyl)methyl]-N-[4-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2,3-difluorophenyl]sulfanyl-6-fluoropyridin-2-amine
SMILESCOc1ccc(CN(Sc2ccc(N3CCC(CN(C)C)C3)c(F)c2F)c2cccc(F)n2)c(OC)c1
InChIInChI=1S/C27H31F3N4O2S/c1-32(2)15-18-12-13-33(16-18)21-10-11-23(27(30)26(21)29)37-34(25-7-5-6-24(28)31-25)17-19-8-9-20(35-3)14-22(19)36-4/h5-11,14,18H,12-13,15-17H2,1-4H3
InChIKeyYOPYYJKZVHFQLQ-UHFFFAOYSA-N
MW532.63 g/mol
LogP5.62
Rot. Bonds10

About N-[(2,4-dimethoxyphenyl)methyl]-N-[4-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2,3-difluorophenyl]sulfanyl-6-fluoropyridin-2-amine

N-[(2,4-dimethoxyphenyl)methyl]-N-[4-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2,3-difluorophenyl]sulfanyl-6-fluoropyridin-2-amine (PubChem CID 177005639) has the molecular formula C27H31F3N4O2S and a molecular weight of 532.63 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)methyl]-N-[4-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2,3-difluorophenyl]sulfanyl-6-fluoropyridin-2-amine.

Molecular Properties

Compound NameN-[(2,4-dimethoxyphenyl)methyl]-N-[4-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2,3-difluorophenyl]sulfanyl-6-fluoropyridin-2-amine
PubChem CID177005639
Molecular FormulaC27H31F3N4O2S
Molecular Weight532.63 g/mol
Exact Mass532.21
IUPAC NameN-[(2,4-dimethoxyphenyl)methyl]-N-[4-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2,3-difluorophenyl]sulfanyl-6-fluoropyridin-2-amine
SMILESCOc1ccc(CN(Sc2ccc(N3CCC(CN(C)C)C3)c(F)c2F)c2cccc(F)n2)c(OC)c1
InChIInChI=1S/C27H31F3N4O2S/c1-32(2)15-18-12-13-33(16-18)21-10-11-23(27(30)26(21)29)37-34(25-7-5-6-24(28)31-25)17-19-8-9-20(35-3)14-22(19)36-4/h5-11,14,18H,12-13,15-17H2,1-4H3
InChIKeyYOPYYJKZVHFQLQ-UHFFFAOYSA-N
XLogP5.62
TPSA41.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.63
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-chloro-2,6-difluoro-4-[3-(1-methylpyrrolidin-2-yl)azetidin-1-yl]phenyl]sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-6-fluoropyridin-2-amine
CID 178026259
2-[2,5-dichloro-4-[(2,4-dimethoxyphenyl)methyl-(6-fluoro-2-pyridinyl)amino]sulfanyl-3-fluorophenyl]-5-oxa-2-azaspiro[3.5]nonan-8-one
CID 178026262
N-[[1-(2,4-dimethoxyphenyl)pyrrolidin-3-yl]methyl]cyclopropanamine
CID 62512555
1-[1-(6-fluoro-2-pyridinyl)piperidin-4-yl]-N,N-dimethylmethanamine
CID 54986345
4-[(3R)-3-[cyclobutyl(methyl)amino]-3-methylpyrrolidin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-3-methylbenzenesulfonamide
CID 177005888
1-[(2,4-dimethoxyphenyl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111296926
3-[1-(2,4-dimethoxyphenyl)pyrrolidin-3-yl]-N-methylpropan-1-amine
CID 83982024
N-[(2,4-dimethoxyphenyl)methyl]-N,1-dimethylpiperidin-4-amine
CID 2838290
1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111296791
N-(5-chloro-2,4-difluorophenyl)sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-6-methylpyrimidin-4-amine
CID 134602106
2-(2,4-dimethoxyphenyl)-N-[[(3S)-1-(2-methylphenyl)pyrrolidin-3-yl]methyl]acetamide
CID 125174267
N-[[1-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]ethanamine
CID 54792843

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-N-[4-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2,3-difluorophenyl]sulfanyl-6-fluoropyridin-2-amine?
The IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-N-[4-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2,3-difluorophenyl]sulfanyl-6-fluoropyridin-2-amine (CID 177005639) is N-[(2,4-dimethoxyphenyl)methyl]-N-[4-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2,3-difluorophenyl]sulfanyl-6-fluoropyridin-2-amine.
What is the SMILES notation for N-[(2,4-dimethoxyphenyl)methyl]-N-[4-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2,3-difluorophenyl]sulfanyl-6-fluoropyridin-2-amine?
The canonical SMILES for N-[(2,4-dimethoxyphenyl)methyl]-N-[4-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2,3-difluorophenyl]sulfanyl-6-fluoropyridin-2-amine is COc1ccc(CN(Sc2ccc(N3CCC(CN(C)C)C3)c(F)c2F)c2cccc(F)n2)c(OC)c1.
What is the InChIKey of N-[(2,4-dimethoxyphenyl)methyl]-N-[4-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2,3-difluorophenyl]sulfanyl-6-fluoropyridin-2-amine?
The InChIKey is YOPYYJKZVHFQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N4O2S/c1-32(2)15-18-12-13-33(16-18)21-10-11-23(27(30)26(21)29)37-34(25-7-5-6-24(28)31-25)17-19-8-9-20(35-3)14-22(19)36-4/h5-11,14,18H,12-13,15-17H2,1-4H3.
What are the key properties of N-[(2,4-dimethoxyphenyl)methyl]-N-[4-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2,3-difluorophenyl]sulfanyl-6-fluoropyridin-2-amine?
N-[(2,4-dimethoxyphenyl)methyl]-N-[4-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2,3-difluorophenyl]sulfanyl-6-fluoropyridin-2-amine has a molecular weight of 532.63 g/mol, XLogP of 5.62, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethoxyphenyl)methyl]-N-[4-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2,3-difluorophenyl]sulfanyl-6-fluoropyridin-2-amine is sourced from PubChem (CID 177005639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).