5-amino-N-[2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-4-fluoro-2-(trifluoromethyl)benzamide

C28H30F5N7O2 — CID 137377077

About 5-amino-N-[2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-4-fluoro-2-(trifluoromethyl)benzamide

5-amino-N-[2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-4-fluoro-2-(trifluoromethyl)benzamide (PubChem CID 137377077) has the molecular formula C28H30F5N7O2 and a molecular weight of 591.59 g/mol. Its IUPAC name is 5-amino-N-[2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-4-fluoro-2-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 5-amino-N-[2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-4-fluoro-2-(trifluoromethyl)benzamide
• PubChem CID: 137377077
• Molecular Formula: C28H30F5N7O2
• Molecular Weight: 591.59 g/mol
• Exact Mass: 591.24
• IUPAC Name: 5-amino-N-[2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-4-fluoro-2-(trifluoromethyl)benzamide
• SMILES: C[C@@H]1CN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)cc2NC(=O)c2cc(N)c(F)cc2C(F)(F)F)CCN1C
• InChI: InChI=1S/C28H30F5N7O2/c1-16-15-40(4-3-38(16)2)25-12-21(29)18(17-13-35-27(36-14-17)39-5-7-42-8-6-39)10-24(25)37-26(41)19-9-23(34)22(30)11-20(19)28(31,32)33/h9-14,16H,3-8,15,34H2,1-2H3,(H,37,41)/t16-/m1/s1
• InChIKey: QTUYXFOWBHITSC-MRXNPFEDSA-N
• XLogP: 4.25
• TPSA: 99.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.59
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-4-fluoro-2-(trifluoromethyl)benzamide?

The IUPAC name of 5-amino-N-[2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-4-fluoro-2-(trifluoromethyl)benzamide (CID 137377077) is 5-amino-N-[2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-4-fluoro-2-(trifluoromethyl)benzamide.

What is the SMILES notation for 5-amino-N-[2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-4-fluoro-2-(trifluoromethyl)benzamide?

The canonical SMILES for 5-amino-N-[2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-4-fluoro-2-(trifluoromethyl)benzamide is C[C@@H]1CN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)cc2NC(=O)c2cc(N)c(F)cc2C(F)(F)F)CCN1C.

What is the InChIKey of 5-amino-N-[2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-4-fluoro-2-(trifluoromethyl)benzamide?

The InChIKey is QTUYXFOWBHITSC-MRXNPFEDSA-N. The full InChI is InChI=1S/C28H30F5N7O2/c1-16-15-40(4-3-38(16)2)25-12-21(29)18(17-13-35-27(36-14-17)39-5-7-42-8-6-39)10-24(25)37-26(41)19-9-23(34)22(30)11-20(19)28(31,32)33/h9-14,16H,3-8,15,34H2,1-2H3,(H,37,41)/t16-/m1/s1.

What are the key properties of 5-amino-N-[2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-4-fluoro-2-(trifluoromethyl)benzamide?

5-amino-N-[2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-4-fluoro-2-(trifluoromethyl)benzamide has a molecular weight of 591.59 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-N-[2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-4-fluoro-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 137377077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).