N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-methoxy-5-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]benzamide

C31H32F3N9O2 — CID 11541824

About N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-methoxy-5-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]benzamide

N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-methoxy-5-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]benzamide (PubChem CID 11541824) has the molecular formula C31H32F3N9O2 and a molecular weight of 619.65 g/mol. Its IUPAC name is N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-methoxy-5-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-methoxy-5-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]benzamide
• PubChem CID: 11541824
• Molecular Formula: C31H32F3N9O2
• Molecular Weight: 619.65 g/mol
• Exact Mass: 619.26
• IUPAC Name: N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-methoxy-5-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]benzamide
• SMILES: CCN1CCN(Cc2ccc(NC(=O)c3cc(Nc4nccn4-c4ncnc5[nH]ccc45)cc(OC)c3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C31H32F3N9O2/c1-3-41-10-12-42(13-11-41)18-20-4-5-22(17-26(20)31(32,33)34)39-29(44)21-14-23(16-24(15-21)45-2)40-30-36-8-9-43(30)28-25-6-7-35-27(25)37-19-38-28/h4-9,14-17,19H,3,10-13,18H2,1-2H3,(H,36,40)(H,39,44)(H,35,37,38)
• InChIKey: YRRGXJJWWHQFFL-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 116.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.65
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-methoxy-5-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]benzamide?

The IUPAC name of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-methoxy-5-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]benzamide (CID 11541824) is N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-methoxy-5-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]benzamide.

What is the SMILES notation for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-methoxy-5-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]benzamide?

The canonical SMILES for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-methoxy-5-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]benzamide is CCN1CCN(Cc2ccc(NC(=O)c3cc(Nc4nccn4-c4ncnc5[nH]ccc45)cc(OC)c3)cc2C(F)(F)F)CC1.

What is the InChIKey of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-methoxy-5-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]benzamide?

The InChIKey is YRRGXJJWWHQFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N9O2/c1-3-41-10-12-42(13-11-41)18-20-4-5-22(17-26(20)31(32,33)34)39-29(44)21-14-23(16-24(15-21)45-2)40-30-36-8-9-43(30)28-25-6-7-35-27(25)37-19-38-28/h4-9,14-17,19H,3,10-13,18H2,1-2H3,(H,36,40)(H,39,44)(H,35,37,38).

What are the key properties of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-methoxy-5-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]benzamide?

N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-methoxy-5-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]benzamide has a molecular weight of 619.65 g/mol, XLogP of 5.30, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-methoxy-5-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]benzamide is sourced from PubChem (CID 11541824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).