N-[3-[2-amino-5-[2-[4-[3-(dimethylamino)propylamino]-3-fluoroanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzamide

C31H29F3N8OS — CID 89176757

About N-[3-[2-amino-5-[2-[4-[3-(dimethylamino)propylamino]-3-fluoroanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzamide

N-[3-[2-amino-5-[2-[4-[3-(dimethylamino)propylamino]-3-fluoroanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzamide (PubChem CID 89176757) has the molecular formula C31H29F3N8OS and a molecular weight of 618.69 g/mol. Its IUPAC name is N-[3-[2-amino-5-[2-[4-[3-(dimethylamino)propylamino]-3-fluoroanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzamide.

Molecular Properties

• Compound Name: N-[3-[2-amino-5-[2-[4-[3-(dimethylamino)propylamino]-3-fluoroanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzamide
• PubChem CID: 89176757
• Molecular Formula: C31H29F3N8OS
• Molecular Weight: 618.69 g/mol
• Exact Mass: 618.21
• IUPAC Name: N-[3-[2-amino-5-[2-[4-[3-(dimethylamino)propylamino]-3-fluoroanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzamide
• SMILES: CN(C)CCCNc1ccc(Nc2nccc(-c3sc(N)nc3-c3cccc(NC(=O)c4cc(F)ccc4F)c3)n2)cc1F
• InChI: InChI=1S/C31H29F3N8OS/c1-42(2)14-4-12-36-25-10-8-21(17-24(25)34)39-31-37-13-11-26(40-31)28-27(41-30(35)44-28)18-5-3-6-20(15-18)38-29(43)22-16-19(32)7-9-23(22)33/h3,5-11,13,15-17,36H,4,12,14H2,1-2H3,(H2,35,41)(H,38,43)(H,37,39,40)
• InChIKey: XYYYUYRXYXSNNR-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 121.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.69
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-amino-5-[2-[4-[3-(dimethylamino)propylamino]-3-fluoroanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzamide?

The IUPAC name of N-[3-[2-amino-5-[2-[4-[3-(dimethylamino)propylamino]-3-fluoroanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzamide (CID 89176757) is N-[3-[2-amino-5-[2-[4-[3-(dimethylamino)propylamino]-3-fluoroanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzamide.

What is the SMILES notation for N-[3-[2-amino-5-[2-[4-[3-(dimethylamino)propylamino]-3-fluoroanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzamide?

The canonical SMILES for N-[3-[2-amino-5-[2-[4-[3-(dimethylamino)propylamino]-3-fluoroanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzamide is CN(C)CCCNc1ccc(Nc2nccc(-c3sc(N)nc3-c3cccc(NC(=O)c4cc(F)ccc4F)c3)n2)cc1F.

What is the InChIKey of N-[3-[2-amino-5-[2-[4-[3-(dimethylamino)propylamino]-3-fluoroanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzamide?

The InChIKey is XYYYUYRXYXSNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N8OS/c1-42(2)14-4-12-36-25-10-8-21(17-24(25)34)39-31-37-13-11-26(40-31)28-27(41-30(35)44-28)18-5-3-6-20(15-18)38-29(43)22-16-19(32)7-9-23(22)33/h3,5-11,13,15-17,36H,4,12,14H2,1-2H3,(H2,35,41)(H,38,43)(H,37,39,40).

What are the key properties of N-[3-[2-amino-5-[2-[4-[3-(dimethylamino)propylamino]-3-fluoroanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzamide?

N-[3-[2-amino-5-[2-[4-[3-(dimethylamino)propylamino]-3-fluoroanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzamide has a molecular weight of 618.69 g/mol, XLogP of 6.63, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-amino-5-[2-[4-[3-(dimethylamino)propylamino]-3-fluoroanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzamide is sourced from PubChem (CID 89176757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).