N-[4-[2,5-difluoro-4-(1,3-thiazol-5-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide

C21H16F2N6O2S — CID 54534692

IUPACN-[4-[2,5-difluoro-4-(1,3-thiazol-5-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide
SMILESCC=CC(=O)Nc1cc2c(Nc3cc(F)c(OCc4cncs4)cc3F)ncnc2cn1
InChIInChI=1S/C21H16F2N6O2S/c1-2-3-20(30)29-19-4-13-17(8-25-19)26-10-27-21(13)28-16-5-15(23)18(6-14(16)22)31-9-12-7-24-11-32-12/h2-8,10-11H,9H2,1H3,(H,25,29,30)(H,26,27,28)
InChIKeyYYYPFMORRFEGEV-UHFFFAOYSA-N
MW454.46 g/mol
LogP4.60
Rot. Bonds7

About N-[4-[2,5-difluoro-4-(1,3-thiazol-5-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide

N-[4-[2,5-difluoro-4-(1,3-thiazol-5-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide (PubChem CID 54534692) has the molecular formula C21H16F2N6O2S and a molecular weight of 454.46 g/mol. Its IUPAC name is N-[4-[2,5-difluoro-4-(1,3-thiazol-5-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide.

Molecular Properties

Compound NameN-[4-[2,5-difluoro-4-(1,3-thiazol-5-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide
PubChem CID54534692
Molecular FormulaC21H16F2N6O2S
Molecular Weight454.46 g/mol
Exact Mass454.10
IUPAC NameN-[4-[2,5-difluoro-4-(1,3-thiazol-5-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide
SMILESCC=CC(=O)Nc1cc2c(Nc3cc(F)c(OCc4cncs4)cc3F)ncnc2cn1
InChIInChI=1S/C21H16F2N6O2S/c1-2-3-20(30)29-19-4-13-17(8-25-19)26-10-27-21(13)28-16-5-15(23)18(6-14(16)22)31-9-12-7-24-11-32-12/h2-8,10-11H,9H2,1H3,(H,25,29,30)(H,26,27,28)
InChIKeyYYYPFMORRFEGEV-UHFFFAOYSA-N
XLogP4.60
TPSA101.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.46
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[4-[2,5-difluoro-4-(1,3-thiazol-5-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(6-Ethoxy-2-phenyl-quinazolin-4-ylsulfanyl)-N-(5-methyl-thiazol-2-yl)-acetamide
CID 1164154
2-(3-fluorophenoxy)-N-(2-(pyridin-2-yl)-6-(thiazol-2-yl)pyrimidin-4-yl)acetamide
CID 44448032
(E)-N-[4-(4-phenoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-pyrrolidin-1-ylbut-2-enamide
CID 134133313
(E)-4-(dimethylamino)-N-[4-(4-phenoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide
CID 134152887
N-(4-(pyridin-4-ylmethoxy)phenyl)-4-(thiazol-2-yl)pyrimidin-2-amine
CID 44565736
N-(4-methoxyphenyl)-5-(4-methyl-5-((pyridin-5-yl)carbamoyl)thiazol-2-yl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 175673000
N-(4-(trifluoromethoxy)phenyl)-5-(4-methyl-5-((pyridin-5-yl)carbamoyl)thiazol-2-yl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 175673020
[6-(2-Fluoro-phenoxy)-quinazolin-4-yl]-thiazolo[5,4-b]pyridin-2-yl-amine
CID 11531212
[6-(2-Fluoro-1-fluoromethyl-ethoxy)-quinazolin-4-yl]-(5-fluoro-thiazolo[5,4-b]pyridin-2-yl)-amine
CID 11596268
[6-(2-Fluoro-1-fluoromethyl-ethoxy)-quinazolin-4-yl]-(5-methoxy-thiazolo[5,4-b]pyridin-2-yl)-amine
CID 11596537
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-[2,3-difluoro-4-(1,3-thiazol-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]but-2-ynamide
CID 18535814

Frequently Asked Questions

What is the IUPAC name of N-[4-[2,5-difluoro-4-(1,3-thiazol-5-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide?
The IUPAC name of N-[4-[2,5-difluoro-4-(1,3-thiazol-5-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide (CID 54534692) is N-[4-[2,5-difluoro-4-(1,3-thiazol-5-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide.
What is the SMILES notation for N-[4-[2,5-difluoro-4-(1,3-thiazol-5-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide?
The canonical SMILES for N-[4-[2,5-difluoro-4-(1,3-thiazol-5-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide is CC=CC(=O)Nc1cc2c(Nc3cc(F)c(OCc4cncs4)cc3F)ncnc2cn1.
What is the InChIKey of N-[4-[2,5-difluoro-4-(1,3-thiazol-5-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide?
The InChIKey is YYYPFMORRFEGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N6O2S/c1-2-3-20(30)29-19-4-13-17(8-25-19)26-10-27-21(13)28-16-5-15(23)18(6-14(16)22)31-9-12-7-24-11-32-12/h2-8,10-11H,9H2,1H3,(H,25,29,30)(H,26,27,28).
What are the key properties of N-[4-[2,5-difluoro-4-(1,3-thiazol-5-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide?
N-[4-[2,5-difluoro-4-(1,3-thiazol-5-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide has a molecular weight of 454.46 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2,5-difluoro-4-(1,3-thiazol-5-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide is sourced from PubChem (CID 54534692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).