N-[3-[2-amino-5-[2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzamide

C29H23F3N6O3S — CID 58236660

IUPACN-[3-[2-amino-5-[2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzamide
SMILESCOCCOc1ccc(Nc2nccc(-c3sc(N)nc3-c3cccc(NC(=O)c4cc(F)ccc4F)c3)n2)cc1F
InChIInChI=1S/C29H23F3N6O3S/c1-40-11-12-41-24-8-6-19(15-22(24)32)36-29-34-10-9-23(37-29)26-25(38-28(33)42-26)16-3-2-4-18(13-16)35-27(39)20-14-17(30)5-7-21(20)31/h2-10,13-15H,11-12H2,1H3,(H2,33,38)(H,35,39)(H,34,36,37)
InChIKeyYYSCXQDJRHQBRJ-UHFFFAOYSA-N
MW592.60 g/mol
LogP6.29
Rot. Bonds10

About N-[3-[2-amino-5-[2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzamide

N-[3-[2-amino-5-[2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzamide (PubChem CID 58236660) has the molecular formula C29H23F3N6O3S and a molecular weight of 592.60 g/mol. Its IUPAC name is N-[3-[2-amino-5-[2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzamide.

Molecular Properties

Compound NameN-[3-[2-amino-5-[2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzamide
PubChem CID58236660
Molecular FormulaC29H23F3N6O3S
Molecular Weight592.60 g/mol
Exact Mass592.15
IUPAC NameN-[3-[2-amino-5-[2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzamide
SMILESCOCCOc1ccc(Nc2nccc(-c3sc(N)nc3-c3cccc(NC(=O)c4cc(F)ccc4F)c3)n2)cc1F
InChIInChI=1S/C29H23F3N6O3S/c1-40-11-12-41-24-8-6-19(15-22(24)32)36-29-34-10-9-23(37-29)26-25(38-28(33)42-26)16-3-2-4-18(13-16)35-27(39)20-14-17(30)5-7-21(20)31/h2-10,13-15H,11-12H2,1H3,(H2,33,38)(H,35,39)(H,34,36,37)
InChIKeyYYSCXQDJRHQBRJ-UHFFFAOYSA-N
XLogP6.29
TPSA124.28 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.60
LogP ≤ 56.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-amino-5-[2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzamide?
The IUPAC name of N-[3-[2-amino-5-[2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzamide (CID 58236660) is N-[3-[2-amino-5-[2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzamide.
What is the SMILES notation for N-[3-[2-amino-5-[2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzamide?
The canonical SMILES for N-[3-[2-amino-5-[2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzamide is COCCOc1ccc(Nc2nccc(-c3sc(N)nc3-c3cccc(NC(=O)c4cc(F)ccc4F)c3)n2)cc1F.
What is the InChIKey of N-[3-[2-amino-5-[2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzamide?
The InChIKey is YYSCXQDJRHQBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F3N6O3S/c1-40-11-12-41-24-8-6-19(15-22(24)32)36-29-34-10-9-23(37-29)26-25(38-28(33)42-26)16-3-2-4-18(13-16)35-27(39)20-14-17(30)5-7-21(20)31/h2-10,13-15H,11-12H2,1H3,(H2,33,38)(H,35,39)(H,34,36,37).
What are the key properties of N-[3-[2-amino-5-[2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzamide?
N-[3-[2-amino-5-[2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzamide has a molecular weight of 592.60 g/mol, XLogP of 6.29, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-amino-5-[2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzamide is sourced from PubChem (CID 58236660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).