N-[4-[2,3-difluoro-4-(1,3-thiazol-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]buta-2,3-dienamide

C21H14F2N6O2S — CID 18535961

IUPACN-[4-[2,3-difluoro-4-(1,3-thiazol-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]buta-2,3-dienamide
SMILESC=C=CC(=O)Nc1cc2c(Nc3ccc(OCc4nccs4)c(F)c3F)ncnc2cn1
InChIInChI=1S/C21H14F2N6O2S/c1-2-3-17(30)29-16-8-12-14(9-25-16)26-11-27-21(12)28-13-4-5-15(20(23)19(13)22)31-10-18-24-6-7-32-18/h3-9,11H,1,10H2,(H,25,29,30)(H,26,27,28)
InChIKeyACWFHQLMCDVKJK-UHFFFAOYSA-N
MW452.45 g/mol
LogP4.36
Rot. Bonds7

About N-[4-[2,3-difluoro-4-(1,3-thiazol-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]buta-2,3-dienamide

N-[4-[2,3-difluoro-4-(1,3-thiazol-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]buta-2,3-dienamide (PubChem CID 18535961) has the molecular formula C21H14F2N6O2S and a molecular weight of 452.45 g/mol. Its IUPAC name is N-[4-[2,3-difluoro-4-(1,3-thiazol-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]buta-2,3-dienamide.

Molecular Properties

Compound NameN-[4-[2,3-difluoro-4-(1,3-thiazol-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]buta-2,3-dienamide
PubChem CID18535961
Molecular FormulaC21H14F2N6O2S
Molecular Weight452.45 g/mol
Exact Mass452.09
IUPAC NameN-[4-[2,3-difluoro-4-(1,3-thiazol-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]buta-2,3-dienamide
SMILESC=C=CC(=O)Nc1cc2c(Nc3ccc(OCc4nccs4)c(F)c3F)ncnc2cn1
InChIInChI=1S/C21H14F2N6O2S/c1-2-3-17(30)29-16-8-12-14(9-25-16)26-11-27-21(12)28-13-4-5-15(20(23)19(13)22)31-10-18-24-6-7-32-18/h3-9,11H,1,10H2,(H,25,29,30)(H,26,27,28)
InChIKeyACWFHQLMCDVKJK-UHFFFAOYSA-N
XLogP4.36
TPSA101.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.45
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-(4-(5-Amino-2-(pyridin-3-yl)thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl)-2-(4-fluorophenoxy)ethanone
CID 50942249
2-(3-fluorophenoxy)-N-(2-(pyridin-2-yl)-6-(thiazol-2-yl)pyrimidin-4-yl)acetamide
CID 44448032
2-(3-cyanophenoxy)-N-(2-(pyridin-2-yl)-6-(thiazol-2-yl)pyrimidin-4-yl)acetamide
CID 44448036
N-(4-(pyridin-4-ylmethoxy)phenyl)-4-(thiazol-2-yl)pyrimidin-2-amine
CID 44565736
4-ethoxy-6-(4-fluorophenyl)-N-(thiazol-2-ylmethyl)pyrido[3,2-d]pyrimidin-2-amine
CID 49773575
N-[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine
CID 17964686
N-[4-[3-fluoro-4-[1-(1H-imidazol-2-yl)ethoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]prop-2-ynamide
CID 18535771
N-[4-[2,3-difluoro-4-(1,3-thiazol-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]but-2-ynamide
CID 18535814
N-[4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-5-yl]pyrido[3,4-d]pyrimidin-4-amine
CID 21951891
N-[4-[(4-fluorophenyl)methoxy]phenyl]-6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine
CID 21951939
N-[4-[(3-fluorophenyl)methoxy]-3-(trifluoromethyl)phenyl]-6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine
CID 21951951
N-[4-[(4-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-2-yl]pyrido[3,4-d]pyrimidin-4-amine
CID 21951975

Frequently Asked Questions

What is the IUPAC name of N-[4-[2,3-difluoro-4-(1,3-thiazol-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]buta-2,3-dienamide?
The IUPAC name of N-[4-[2,3-difluoro-4-(1,3-thiazol-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]buta-2,3-dienamide (CID 18535961) is N-[4-[2,3-difluoro-4-(1,3-thiazol-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]buta-2,3-dienamide.
What is the SMILES notation for N-[4-[2,3-difluoro-4-(1,3-thiazol-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]buta-2,3-dienamide?
The canonical SMILES for N-[4-[2,3-difluoro-4-(1,3-thiazol-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]buta-2,3-dienamide is C=C=CC(=O)Nc1cc2c(Nc3ccc(OCc4nccs4)c(F)c3F)ncnc2cn1.
What is the InChIKey of N-[4-[2,3-difluoro-4-(1,3-thiazol-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]buta-2,3-dienamide?
The InChIKey is ACWFHQLMCDVKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F2N6O2S/c1-2-3-17(30)29-16-8-12-14(9-25-16)26-11-27-21(12)28-13-4-5-15(20(23)19(13)22)31-10-18-24-6-7-32-18/h3-9,11H,1,10H2,(H,25,29,30)(H,26,27,28).
What are the key properties of N-[4-[2,3-difluoro-4-(1,3-thiazol-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]buta-2,3-dienamide?
N-[4-[2,3-difluoro-4-(1,3-thiazol-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]buta-2,3-dienamide has a molecular weight of 452.45 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2,3-difluoro-4-(1,3-thiazol-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]buta-2,3-dienamide is sourced from PubChem (CID 18535961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).