3-fluoro-N-[4-fluoro-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide

C28H27F2N7O — CID 67477594

About 3-fluoro-N-[4-fluoro-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide

3-fluoro-N-[4-fluoro-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide (PubChem CID 67477594) has the molecular formula C28H27F2N7O and a molecular weight of 515.57 g/mol. Its IUPAC name is 3-fluoro-N-[4-fluoro-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide.

Molecular Properties

• Compound Name: 3-fluoro-N-[4-fluoro-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
• PubChem CID: 67477594
• Molecular Formula: C28H27F2N7O
• Molecular Weight: 515.57 g/mol
• Exact Mass: 515.22
• IUPAC Name: 3-fluoro-N-[4-fluoro-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
• SMILES: CN1CCN(Cc2ccc(C(=O)Nc3ccc(F)c(Nc4nccc(-c5cccnc5)n4)c3)cc2F)CC1
• InChI: InChI=1S/C28H27F2N7O/c1-36-11-13-37(14-12-36)18-21-5-4-19(15-24(21)30)27(38)33-22-6-7-23(29)26(16-22)35-28-32-10-8-25(34-28)20-3-2-9-31-17-20/h2-10,15-17H,11-14,18H2,1H3,(H,33,38)(H,32,34,35)
• InChIKey: SRRMMVRDIFZUGW-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 86.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.57
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[4-fluoro-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?

The IUPAC name of 3-fluoro-N-[4-fluoro-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide (CID 67477594) is 3-fluoro-N-[4-fluoro-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide.

What is the SMILES notation for 3-fluoro-N-[4-fluoro-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?

The canonical SMILES for 3-fluoro-N-[4-fluoro-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide is CN1CCN(Cc2ccc(C(=O)Nc3ccc(F)c(Nc4nccc(-c5cccnc5)n4)c3)cc2F)CC1.

What is the InChIKey of 3-fluoro-N-[4-fluoro-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?

The InChIKey is SRRMMVRDIFZUGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N7O/c1-36-11-13-37(14-12-36)18-21-5-4-19(15-24(21)30)27(38)33-22-6-7-23(29)26(16-22)35-28-32-10-8-25(34-28)20-3-2-9-31-17-20/h2-10,15-17H,11-14,18H2,1H3,(H,33,38)(H,32,34,35).

What are the key properties of 3-fluoro-N-[4-fluoro-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?

3-fluoro-N-[4-fluoro-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide has a molecular weight of 515.57 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-N-[4-fluoro-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide is sourced from PubChem (CID 67477594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).