N-[4-fluoro-3-(morpholin-4-ylmethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide

C28H27FN6O2 — CID 58588361

About N-[4-fluoro-3-(morpholin-4-ylmethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide

N-[4-fluoro-3-(morpholin-4-ylmethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide (PubChem CID 58588361) has the molecular formula C28H27FN6O2 and a molecular weight of 498.56 g/mol. Its IUPAC name is N-[4-fluoro-3-(morpholin-4-ylmethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide.

Molecular Properties

• Compound Name: N-[4-fluoro-3-(morpholin-4-ylmethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide
• PubChem CID: 58588361
• Molecular Formula: C28H27FN6O2
• Molecular Weight: 498.56 g/mol
• Exact Mass: 498.22
• IUPAC Name: N-[4-fluoro-3-(morpholin-4-ylmethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(F)c(CN3CCOCC3)c2)cc1Nc1ncccc1-c1ccncn1
• InChI: InChI=1S/C28H27FN6O2/c1-19-4-5-20(16-26(19)34-27-23(3-2-9-31-27)25-8-10-30-18-32-25)28(36)33-22-6-7-24(29)21(15-22)17-35-11-13-37-14-12-35/h2-10,15-16,18H,11-14,17H2,1H3,(H,31,34)(H,33,36)
• InChIKey: PCVMRUBKCHFVDI-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 92.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.56
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-(morpholin-4-ylmethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide?

The IUPAC name of N-[4-fluoro-3-(morpholin-4-ylmethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide (CID 58588361) is N-[4-fluoro-3-(morpholin-4-ylmethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide.

What is the SMILES notation for N-[4-fluoro-3-(morpholin-4-ylmethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide?

The canonical SMILES for N-[4-fluoro-3-(morpholin-4-ylmethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide is Cc1ccc(C(=O)Nc2ccc(F)c(CN3CCOCC3)c2)cc1Nc1ncccc1-c1ccncn1.

What is the InChIKey of N-[4-fluoro-3-(morpholin-4-ylmethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide?

The InChIKey is PCVMRUBKCHFVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN6O2/c1-19-4-5-20(16-26(19)34-27-23(3-2-9-31-27)25-8-10-30-18-32-25)28(36)33-22-6-7-24(29)21(15-22)17-35-11-13-37-14-12-35/h2-10,15-16,18H,11-14,17H2,1H3,(H,31,34)(H,33,36).

What are the key properties of N-[4-fluoro-3-(morpholin-4-ylmethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide?

N-[4-fluoro-3-(morpholin-4-ylmethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide has a molecular weight of 498.56 g/mol, XLogP of 4.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-fluoro-3-(morpholin-4-ylmethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide is sourced from PubChem (CID 58588361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).