4-[4-[[4-[3-[4-(2-azabicyclo[2.2.2]octan-2-yl)but-2-enoylamino]anilino]-5-methylsulfanylpyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide

C35H38N8O3S — CID 123269194

IUPAC4-[4-[[4-[3-[4-(2-azabicyclo[2.2.2]octan-2-yl)but-2-enoylamino]anilino]-5-methylsulfanylpyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(Nc3ncc(SC)c(Nc4cccc(NC(=O)C=CCN5CC6CCC5CC6)c4)n3)cc2)ccn1
InChIInChI=1S/C35H38N8O3S/c1-36-34(45)30-20-29(16-17-37-30)46-28-14-10-24(11-15-28)41-35-38-21-31(47-2)33(42-35)40-26-6-3-5-25(19-26)39-32(44)7-4-18-43-22-23-8-12-27(43)13-9-23/h3-7,10-11,14-17,19-21,23,27H,8-9,12-13,18,22H2,1-2H3,(H,36,45)(H,39,44)(H2,38,40,41,42)
InChIKeyNFYYHLVBTFHSSU-UHFFFAOYSA-N
MW650.81 g/mol
LogP6.60
Rot. Bonds12

About 4-[4-[[4-[3-[4-(2-azabicyclo[2.2.2]octan-2-yl)but-2-enoylamino]anilino]-5-methylsulfanylpyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide

4-[4-[[4-[3-[4-(2-azabicyclo[2.2.2]octan-2-yl)but-2-enoylamino]anilino]-5-methylsulfanylpyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide (PubChem CID 123269194) has the molecular formula C35H38N8O3S and a molecular weight of 650.81 g/mol. Its IUPAC name is 4-[4-[[4-[3-[4-(2-azabicyclo[2.2.2]octan-2-yl)but-2-enoylamino]anilino]-5-methylsulfanylpyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[4-[[4-[3-[4-(2-azabicyclo[2.2.2]octan-2-yl)but-2-enoylamino]anilino]-5-methylsulfanylpyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide
PubChem CID123269194
Molecular FormulaC35H38N8O3S
Molecular Weight650.81 g/mol
Exact Mass650.28
IUPAC Name4-[4-[[4-[3-[4-(2-azabicyclo[2.2.2]octan-2-yl)but-2-enoylamino]anilino]-5-methylsulfanylpyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(Nc3ncc(SC)c(Nc4cccc(NC(=O)C=CCN5CC6CCC5CC6)c4)n3)cc2)ccn1
InChIInChI=1S/C35H38N8O3S/c1-36-34(45)30-20-29(16-17-37-30)46-28-14-10-24(11-15-28)41-35-38-21-31(47-2)33(42-35)40-26-6-3-5-25(19-26)39-32(44)7-4-18-43-22-23-8-12-27(43)13-9-23/h3-7,10-11,14-17,19-21,23,27H,8-9,12-13,18,22H2,1-2H3,(H,36,45)(H,39,44)(H2,38,40,41,42)
InChIKeyNFYYHLVBTFHSSU-UHFFFAOYSA-N
XLogP6.60
TPSA133.40 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.81
LogP ≤ 56.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[4-[[4-[3-[4-(2-azabicyclo[2.2.2]octan-2-yl)but-2-enoylamino]anilino]-5-methylsulfanylpyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide with MolForge

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Related Compounds

4-[4-[[5-(2-methoxyethylsulfanyl)-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide
CID 73438217
4-[4-[[5-(dimethylamino)-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide
CID 141353963
N-methyl-4-[4-[[5-[methyl(methylidene)-λ4-sulfanyl]-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxamide
CID 144587275
4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methyl-N-propan-2-ylpyridine-2-carboxamide
CID 171457586
4-(2-anilinoquinazolin-6-yl)oxy-N-methylpyridine-2-carboxamide
CID 57399505
tert-butyl N-[3-[3-cyclopropyl-7-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]carbamate
CID 90228487
N-[3-[[5-methylsulfanyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 73438269
ethane;N-methyl-4-[2-(3-phenylmethoxyanilino)quinazolin-6-yl]oxypyridine-2-carboxamide
CID 143038075
4-[2-(4-bromo-3-fluoroanilino)quinazolin-6-yl]oxy-N-methylpyridine-2-carboxamide
CID 59254857
4-[4-[[2-(cyclopropylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide
CID 134274677
4-[4-[(3-fluorophenyl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 131953290
4-[4-[[(E)-3-(2,4-difluorophenyl)prop-2-enoyl]amino]phenoxy]-N-methylpyridine-2-carboxamide
CID 130247726

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[3-[4-(2-azabicyclo[2.2.2]octan-2-yl)but-2-enoylamino]anilino]-5-methylsulfanylpyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[4-[[4-[3-[4-(2-azabicyclo[2.2.2]octan-2-yl)but-2-enoylamino]anilino]-5-methylsulfanylpyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide (CID 123269194) is 4-[4-[[4-[3-[4-(2-azabicyclo[2.2.2]octan-2-yl)but-2-enoylamino]anilino]-5-methylsulfanylpyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[4-[[4-[3-[4-(2-azabicyclo[2.2.2]octan-2-yl)but-2-enoylamino]anilino]-5-methylsulfanylpyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[4-[[4-[3-[4-(2-azabicyclo[2.2.2]octan-2-yl)but-2-enoylamino]anilino]-5-methylsulfanylpyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc(Nc3ncc(SC)c(Nc4cccc(NC(=O)C=CCN5CC6CCC5CC6)c4)n3)cc2)ccn1.
What is the InChIKey of 4-[4-[[4-[3-[4-(2-azabicyclo[2.2.2]octan-2-yl)but-2-enoylamino]anilino]-5-methylsulfanylpyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide?
The InChIKey is NFYYHLVBTFHSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N8O3S/c1-36-34(45)30-20-29(16-17-37-30)46-28-14-10-24(11-15-28)41-35-38-21-31(47-2)33(42-35)40-26-6-3-5-25(19-26)39-32(44)7-4-18-43-22-23-8-12-27(43)13-9-23/h3-7,10-11,14-17,19-21,23,27H,8-9,12-13,18,22H2,1-2H3,(H,36,45)(H,39,44)(H2,38,40,41,42).
What are the key properties of 4-[4-[[4-[3-[4-(2-azabicyclo[2.2.2]octan-2-yl)but-2-enoylamino]anilino]-5-methylsulfanylpyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide?
4-[4-[[4-[3-[4-(2-azabicyclo[2.2.2]octan-2-yl)but-2-enoylamino]anilino]-5-methylsulfanylpyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide has a molecular weight of 650.81 g/mol, XLogP of 6.60, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-[3-[4-(2-azabicyclo[2.2.2]octan-2-yl)but-2-enoylamino]anilino]-5-methylsulfanylpyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 123269194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).