2,3-difluoro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-hydroxybenzamide

C28H31F3N6O3 — CID 138542025

About 2,3-difluoro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-hydroxybenzamide

2,3-difluoro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-hydroxybenzamide (PubChem CID 138542025) has the molecular formula C28H31F3N6O3 and a molecular weight of 556.59 g/mol. Its IUPAC name is 2,3-difluoro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-hydroxybenzamide.

Molecular Properties

• Compound Name: 2,3-difluoro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-hydroxybenzamide
• PubChem CID: 138542025
• Molecular Formula: C28H31F3N6O3
• Molecular Weight: 556.59 g/mol
• Exact Mass: 556.24
• IUPAC Name: 2,3-difluoro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-hydroxybenzamide
• SMILES: C[C@@H]1CN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)cc2NC(=O)c2cc(O)cc(F)c2F)C[C@H](C)N1C
• InChI: InChI=1S/C28H31F3N6O3/c1-16-14-37(15-17(2)35(16)3)25-11-22(29)20(18-12-32-28(33-13-18)36-4-6-40-7-5-36)10-24(25)34-27(39)21-8-19(38)9-23(30)26(21)31/h8-13,16-17,38H,4-7,14-15H2,1-3H3,(H,34,39)/t16-,17+
• InChIKey: AFEJHDQULKSWMA-CALCHBBNSA-N
• XLogP: 3.88
• TPSA: 94.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.59
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-hydroxybenzamide?

The IUPAC name of 2,3-difluoro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-hydroxybenzamide (CID 138542025) is 2,3-difluoro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-hydroxybenzamide.

What is the SMILES notation for 2,3-difluoro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-hydroxybenzamide?

The canonical SMILES for 2,3-difluoro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-hydroxybenzamide is C[C@@H]1CN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)cc2NC(=O)c2cc(O)cc(F)c2F)C[C@H](C)N1C.

What is the InChIKey of 2,3-difluoro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-hydroxybenzamide?

The InChIKey is AFEJHDQULKSWMA-CALCHBBNSA-N. The full InChI is InChI=1S/C28H31F3N6O3/c1-16-14-37(15-17(2)35(16)3)25-11-22(29)20(18-12-32-28(33-13-18)36-4-6-40-7-5-36)10-24(25)34-27(39)21-8-19(38)9-23(30)26(21)31/h8-13,16-17,38H,4-7,14-15H2,1-3H3,(H,34,39)/t16-,17+.

What are the key properties of 2,3-difluoro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-hydroxybenzamide?

2,3-difluoro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-hydroxybenzamide has a molecular weight of 556.59 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-difluoro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-hydroxybenzamide is sourced from PubChem (CID 138542025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).