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

C29H34F2N6O3 — CID 137377106

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

4-fluoro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3-methoxybenzamide (PubChem CID 137377106) has the molecular formula C29H34F2N6O3 and a molecular weight of 552.63 g/mol. Its IUPAC name is 4-fluoro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3-methoxybenzamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3-methoxybenzamide
• PubChem CID: 137377106
• Molecular Formula: C29H34F2N6O3
• Molecular Weight: 552.63 g/mol
• Exact Mass: 552.27
• IUPAC Name: 4-fluoro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3-methoxybenzamide
• SMILES: COc1cc(C(=O)Nc2cc(-c3cnc(N4CCOCC4)nc3)c(F)cc2N2C[C@@H](C)N(C)[C@@H](C)C2)ccc1F
• InChI: InChI=1S/C29H34F2N6O3/c1-18-16-37(17-19(2)35(18)3)26-13-24(31)22(21-14-32-29(33-15-21)36-7-9-40-10-8-36)12-25(26)34-28(38)20-5-6-23(30)27(11-20)39-4/h5-6,11-15,18-19H,7-10,16-17H2,1-4H3,(H,34,38)/t18-,19+
• InChIKey: AUTAOAUKUDQTNY-KDURUIRLSA-N
• XLogP: 4.05
• TPSA: 83.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.63
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-fluoro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3-methoxybenzamide (CID 137377106) is 4-fluoro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3-methoxybenzamide.

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

The canonical SMILES for 4-fluoro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3-methoxybenzamide is COc1cc(C(=O)Nc2cc(-c3cnc(N4CCOCC4)nc3)c(F)cc2N2C[C@@H](C)N(C)[C@@H](C)C2)ccc1F.

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

The InChIKey is AUTAOAUKUDQTNY-KDURUIRLSA-N. The full InChI is InChI=1S/C29H34F2N6O3/c1-18-16-37(17-19(2)35(18)3)26-13-24(31)22(21-14-32-29(33-15-21)36-7-9-40-10-8-36)12-25(26)34-28(38)20-5-6-23(30)27(11-20)39-4/h5-6,11-15,18-19H,7-10,16-17H2,1-4H3,(H,34,38)/t18-,19+.

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

4-fluoro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3-methoxybenzamide has a molecular weight of 552.63 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3-methoxybenzamide is sourced from PubChem (CID 137377106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).