N-[4-[4-amino-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]thieno[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide

C28H23N5O2S — CID 155308795

IUPACN-[4-[4-amino-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]thieno[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)Nc1ccc(-c2sc3ncnc(N)c3c2-c2ccc(Oc3cccc(C)n3)cc2)cc1
InChIInChI=1S/C28H23N5O2S/c1-16(2)27(34)33-20-11-7-19(8-12-20)25-23(24-26(29)30-15-31-28(24)36-25)18-9-13-21(14-10-18)35-22-6-4-5-17(3)32-22/h4-15H,1H2,2-3H3,(H,33,34)(H2,29,30,31)
InChIKeyYWKFUCYRAHBPLW-UHFFFAOYSA-N
MW493.59 g/mol
LogP6.62
Rot. Bonds6

About N-[4-[4-amino-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]thieno[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide

N-[4-[4-amino-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]thieno[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide (PubChem CID 155308795) has the molecular formula C28H23N5O2S and a molecular weight of 493.59 g/mol. Its IUPAC name is N-[4-[4-amino-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]thieno[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-[4-[4-amino-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]thieno[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
PubChem CID155308795
Molecular FormulaC28H23N5O2S
Molecular Weight493.59 g/mol
Exact Mass493.16
IUPAC NameN-[4-[4-amino-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]thieno[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)Nc1ccc(-c2sc3ncnc(N)c3c2-c2ccc(Oc3cccc(C)n3)cc2)cc1
InChIInChI=1S/C28H23N5O2S/c1-16(2)27(34)33-20-11-7-19(8-12-20)25-23(24-26(29)30-15-31-28(24)36-25)18-9-13-21(14-10-18)35-22-6-4-5-17(3)32-22/h4-15H,1H2,2-3H3,(H,33,34)(H2,29,30,31)
InChIKeyYWKFUCYRAHBPLW-UHFFFAOYSA-N
XLogP6.62
TPSA103.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.59
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-amino-7-(3-hydroxycyclobutyl)-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
CID 155309105
N-[4-[4-amino-5-[4-[(5-chloro-6-methyl-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
CID 155309461
1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(4-methoxyphenyl)urea
CID 6539992
N-[6-[4-amino-5-[3-fluoro-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-5-methyl-3-pyridinyl]-2-methylprop-2-enamide
CID 155309424
1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(4-fluorophenyl)urea
CID 6539995
N-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-N-methylprop-2-enamide
CID 155309598
4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)-N-phenylbenzamide
CID 69058453
N-[4-(4-amino-6-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)prop-2-enamide
CID 69058758
1-[4-(4-amino-6-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(4-methylsulfanylphenyl)urea
CID 69056645
N-[4-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]-3-methylphenyl]-2-methylprop-2-enamide
CID 167247665
N-[4-[4-amino-3-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-oxo-6H-pyrazolo[3,4-d]pyridazin-2-yl]phenyl]-2-methylprop-2-enamide
CID 171853298
N-[4-[4-amino-6-(2-hydroxyethyl)thieno[2,3-d]pyrimidin-5-yl]phenyl]-2-(3-methylphenyl)acetamide
CID 69055065

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]thieno[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?
The IUPAC name of N-[4-[4-amino-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]thieno[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide (CID 155308795) is N-[4-[4-amino-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]thieno[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide.
What is the SMILES notation for N-[4-[4-amino-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]thieno[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?
The canonical SMILES for N-[4-[4-amino-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]thieno[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide is C=C(C)C(=O)Nc1ccc(-c2sc3ncnc(N)c3c2-c2ccc(Oc3cccc(C)n3)cc2)cc1.
What is the InChIKey of N-[4-[4-amino-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]thieno[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?
The InChIKey is YWKFUCYRAHBPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N5O2S/c1-16(2)27(34)33-20-11-7-19(8-12-20)25-23(24-26(29)30-15-31-28(24)36-25)18-9-13-21(14-10-18)35-22-6-4-5-17(3)32-22/h4-15H,1H2,2-3H3,(H,33,34)(H2,29,30,31).
What are the key properties of N-[4-[4-amino-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]thieno[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?
N-[4-[4-amino-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]thieno[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide has a molecular weight of 493.59 g/mol, XLogP of 6.62, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]thieno[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 155308795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).