4-tert-butyl-N-[2-fluoro-3-[2-[4-(1-oxo-1,4-thiazinan-4-yl)anilino]pyrimidin-4-yl]phenyl]benzamide

C31H32FN5O2S — CID 59728940

IUPAC4-tert-butyl-N-[2-fluoro-3-[2-[4-(1-oxo-1,4-thiazinan-4-yl)anilino]pyrimidin-4-yl]phenyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2cccc(-c3ccnc(Nc4ccc(N5CCS(=O)CC5)cc4)n3)c2F)cc1
InChIInChI=1S/C31H32FN5O2S/c1-31(2,3)22-9-7-21(8-10-22)29(38)35-27-6-4-5-25(28(27)32)26-15-16-33-30(36-26)34-23-11-13-24(14-12-23)37-17-19-40(39)20-18-37/h4-16H,17-20H2,1-3H3,(H,35,38)(H,33,34,36)
InChIKeyZIJSBBCEJDJUFJ-UHFFFAOYSA-N
MW557.70 g/mol
LogP6.14
Rot. Bonds6

About 4-tert-butyl-N-[2-fluoro-3-[2-[4-(1-oxo-1,4-thiazinan-4-yl)anilino]pyrimidin-4-yl]phenyl]benzamide

4-tert-butyl-N-[2-fluoro-3-[2-[4-(1-oxo-1,4-thiazinan-4-yl)anilino]pyrimidin-4-yl]phenyl]benzamide (PubChem CID 59728940) has the molecular formula C31H32FN5O2S and a molecular weight of 557.70 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-fluoro-3-[2-[4-(1-oxo-1,4-thiazinan-4-yl)anilino]pyrimidin-4-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-fluoro-3-[2-[4-(1-oxo-1,4-thiazinan-4-yl)anilino]pyrimidin-4-yl]phenyl]benzamide
PubChem CID59728940
Molecular FormulaC31H32FN5O2S
Molecular Weight557.70 g/mol
Exact Mass557.23
IUPAC Name4-tert-butyl-N-[2-fluoro-3-[2-[4-(1-oxo-1,4-thiazinan-4-yl)anilino]pyrimidin-4-yl]phenyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2cccc(-c3ccnc(Nc4ccc(N5CCS(=O)CC5)cc4)n3)c2F)cc1
InChIInChI=1S/C31H32FN5O2S/c1-31(2,3)22-9-7-21(8-10-22)29(38)35-27-6-4-5-25(28(27)32)26-15-16-33-30(36-26)34-23-11-13-24(14-12-23)37-17-19-40(39)20-18-37/h4-16H,17-20H2,1-3H3,(H,35,38)(H,33,34,36)
InChIKeyZIJSBBCEJDJUFJ-UHFFFAOYSA-N
XLogP6.14
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.70
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-fluoro-3-[2-[4-(1-oxo-1,4-thiazinan-4-yl)anilino]pyrimidin-4-yl]phenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[2-fluoro-3-[2-[4-(1-oxo-1,4-thiazinan-4-yl)anilino]pyrimidin-4-yl]phenyl]benzamide (CID 59728940) is 4-tert-butyl-N-[2-fluoro-3-[2-[4-(1-oxo-1,4-thiazinan-4-yl)anilino]pyrimidin-4-yl]phenyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[2-fluoro-3-[2-[4-(1-oxo-1,4-thiazinan-4-yl)anilino]pyrimidin-4-yl]phenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[2-fluoro-3-[2-[4-(1-oxo-1,4-thiazinan-4-yl)anilino]pyrimidin-4-yl]phenyl]benzamide is CC(C)(C)c1ccc(C(=O)Nc2cccc(-c3ccnc(Nc4ccc(N5CCS(=O)CC5)cc4)n3)c2F)cc1.
What is the InChIKey of 4-tert-butyl-N-[2-fluoro-3-[2-[4-(1-oxo-1,4-thiazinan-4-yl)anilino]pyrimidin-4-yl]phenyl]benzamide?
The InChIKey is ZIJSBBCEJDJUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN5O2S/c1-31(2,3)22-9-7-21(8-10-22)29(38)35-27-6-4-5-25(28(27)32)26-15-16-33-30(36-26)34-23-11-13-24(14-12-23)37-17-19-40(39)20-18-37/h4-16H,17-20H2,1-3H3,(H,35,38)(H,33,34,36).
What are the key properties of 4-tert-butyl-N-[2-fluoro-3-[2-[4-(1-oxo-1,4-thiazinan-4-yl)anilino]pyrimidin-4-yl]phenyl]benzamide?
4-tert-butyl-N-[2-fluoro-3-[2-[4-(1-oxo-1,4-thiazinan-4-yl)anilino]pyrimidin-4-yl]phenyl]benzamide has a molecular weight of 557.70 g/mol, XLogP of 6.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-fluoro-3-[2-[4-(1-oxo-1,4-thiazinan-4-yl)anilino]pyrimidin-4-yl]phenyl]benzamide is sourced from PubChem (CID 59728940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).