N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]oxybenzamide

C33H40F3N7O3 — CID 154571994

About N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]oxybenzamide

N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]oxybenzamide (PubChem CID 154571994) has the molecular formula C33H40F3N7O3 and a molecular weight of 639.72 g/mol. Its IUPAC name is N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]oxybenzamide.

Molecular Properties

• Compound Name: N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]oxybenzamide
• PubChem CID: 154571994
• Molecular Formula: C33H40F3N7O3
• Molecular Weight: 639.72 g/mol
• Exact Mass: 639.31
• IUPAC Name: N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]oxybenzamide
• SMILES: CCC(=O)N1CC[C@@H](Nc2nccc(Oc3cc(C(=O)Nc4ccc(CN5CCN(CC)CC5)c(C(F)(F)F)c4)ccc3C)n2)C1
• InChI: InChI=1S/C33H40F3N7O3/c1-4-30(44)43-13-11-26(21-43)39-32-37-12-10-29(40-32)46-28-18-23(7-6-22(28)3)31(45)38-25-9-8-24(27(19-25)33(34,35)36)20-42-16-14-41(5-2)15-17-42/h6-10,12,18-19,26H,4-5,11,13-17,20-21H2,1-3H3,(H,38,45)(H,37,39,40)/t26-/m1/s1
• InChIKey: UGBPGPFLKSJLMW-AREMUKBSSA-N
• XLogP: 5.41
• TPSA: 102.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.72
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]oxybenzamide?

The IUPAC name of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]oxybenzamide (CID 154571994) is N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]oxybenzamide.

What is the SMILES notation for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]oxybenzamide?

The canonical SMILES for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]oxybenzamide is CCC(=O)N1CC[C@@H](Nc2nccc(Oc3cc(C(=O)Nc4ccc(CN5CCN(CC)CC5)c(C(F)(F)F)c4)ccc3C)n2)C1.

What is the InChIKey of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]oxybenzamide?

The InChIKey is UGBPGPFLKSJLMW-AREMUKBSSA-N. The full InChI is InChI=1S/C33H40F3N7O3/c1-4-30(44)43-13-11-26(21-43)39-32-37-12-10-29(40-32)46-28-18-23(7-6-22(28)3)31(45)38-25-9-8-24(27(19-25)33(34,35)36)20-42-16-14-41(5-2)15-17-42/h6-10,12,18-19,26H,4-5,11,13-17,20-21H2,1-3H3,(H,38,45)(H,37,39,40)/t26-/m1/s1.

What are the key properties of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]oxybenzamide?

N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]oxybenzamide has a molecular weight of 639.72 g/mol, XLogP of 5.41, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]oxybenzamide is sourced from PubChem (CID 154571994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).