N-[3-[[2-[4-(2-methoxyethoxy)anilino]-5-methylsulfonylpyrimidin-4-yl]amino]phenyl]prop-2-enamide

C23H25N5O5S — CID 73438379

IUPACN-[3-[[2-[4-(2-methoxyethoxy)anilino]-5-methylsulfonylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2S(C)(=O)=O)c1
InChIInChI=1S/C23H25N5O5S/c1-4-21(29)25-17-6-5-7-18(14-17)26-22-20(34(3,30)31)15-24-23(28-22)27-16-8-10-19(11-9-16)33-13-12-32-2/h4-11,14-15H,1,12-13H2,2-3H3,(H,25,29)(H2,24,26,27,28)
InChIKeyCFNWUVOEIPLDFP-UHFFFAOYSA-N
MW483.55 g/mol
LogP3.52
Rot. Bonds11

About N-[3-[[2-[4-(2-methoxyethoxy)anilino]-5-methylsulfonylpyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[3-[[2-[4-(2-methoxyethoxy)anilino]-5-methylsulfonylpyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 73438379) has the molecular formula C23H25N5O5S and a molecular weight of 483.55 g/mol. Its IUPAC name is N-[3-[[2-[4-(2-methoxyethoxy)anilino]-5-methylsulfonylpyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[2-[4-(2-methoxyethoxy)anilino]-5-methylsulfonylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID73438379
Molecular FormulaC23H25N5O5S
Molecular Weight483.55 g/mol
Exact Mass483.16
IUPAC NameN-[3-[[2-[4-(2-methoxyethoxy)anilino]-5-methylsulfonylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2S(C)(=O)=O)c1
InChIInChI=1S/C23H25N5O5S/c1-4-21(29)25-17-6-5-7-18(14-17)26-22-20(34(3,30)31)15-24-23(28-22)27-16-8-10-19(11-9-16)33-13-12-32-2/h4-11,14-15H,1,12-13H2,2-3H3,(H,25,29)(H2,24,26,27,28)
InChIKeyCFNWUVOEIPLDFP-UHFFFAOYSA-N
XLogP3.52
TPSA131.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

Spebrutinib
CID 59174488
N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]-methylamino]phenyl]prop-2-enamide
CID 118727100
8-ethyl-2-[4-(2-methoxyethoxy)phenylamino]-8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330215
N-[3-[[5-fluoro-2-[4-[(4-methoxyphenyl)sulfonylamino]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 137640150
2-[4-[[5-Chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenoxy]-1-morpholin-4-ylethanone
CID 168294494
3-[[5-methyl-4-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 25127317
N-[3-[2-(4-methoxyanilino)-7-oxopteridin-8-yl]phenyl]prop-2-enamide
CID 72202734
N-[3-[[8-(4-methoxyphenyl)-7-oxopteridin-2-yl]amino]phenyl]prop-2-enamide
CID 72712980
N-[3-[[2-[4-(2-methoxyethoxy)anilino]-5-methylsulfanylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 73438218
N-[3-[[2-[4-(2-methoxyethoxy)anilino]-5-methylsulfinylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 73438270
2-Propenamide, N-[3-[[5-fluoro-2-[[4-(2-hydroxyethoxy)phenyl]amino]-4-pyrimidinyl]amino]phenyl]-
CID 75203907
N-[3-[2-[4-(2-methoxyethoxy)anilino]-7-methyl-8-oxopurin-9-yl]phenyl]prop-2-enamide
CID 77844118

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[4-(2-methoxyethoxy)anilino]-5-methylsulfonylpyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[2-[4-(2-methoxyethoxy)anilino]-5-methylsulfonylpyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 73438379) is N-[3-[[2-[4-(2-methoxyethoxy)anilino]-5-methylsulfonylpyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[2-[4-(2-methoxyethoxy)anilino]-5-methylsulfonylpyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[2-[4-(2-methoxyethoxy)anilino]-5-methylsulfonylpyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2S(C)(=O)=O)c1.
What is the InChIKey of N-[3-[[2-[4-(2-methoxyethoxy)anilino]-5-methylsulfonylpyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is CFNWUVOEIPLDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O5S/c1-4-21(29)25-17-6-5-7-18(14-17)26-22-20(34(3,30)31)15-24-23(28-22)27-16-8-10-19(11-9-16)33-13-12-32-2/h4-11,14-15H,1,12-13H2,2-3H3,(H,25,29)(H2,24,26,27,28).
What are the key properties of N-[3-[[2-[4-(2-methoxyethoxy)anilino]-5-methylsulfonylpyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[3-[[2-[4-(2-methoxyethoxy)anilino]-5-methylsulfonylpyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 483.55 g/mol, XLogP of 3.52, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[4-(2-methoxyethoxy)anilino]-5-methylsulfonylpyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 73438379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).