N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzamide

C33H32F3N7O2 — CID 118706749

About N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzamide

N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzamide (PubChem CID 118706749) has the molecular formula C33H32F3N7O2 and a molecular weight of 615.66 g/mol. Its IUPAC name is N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzamide
• PubChem CID: 118706749
• Molecular Formula: C33H32F3N7O2
• Molecular Weight: 615.66 g/mol
• Exact Mass: 615.26
• IUPAC Name: N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzamide
• SMILES: Cc1ccc(CN2CCN(C)CC2)cc1NC(=O)c1ccc(Nc2nc(-c3ccc(OC(F)(F)F)cc3)c3[nH]ccc3n2)cc1
• InChI: InChI=1S/C33H32F3N7O2/c1-21-3-4-22(20-43-17-15-42(2)16-18-43)19-28(21)39-31(44)24-5-9-25(10-6-24)38-32-40-27-13-14-37-30(27)29(41-32)23-7-11-26(12-8-23)45-33(34,35)36/h3-14,19,37H,15-18,20H2,1-2H3,(H,39,44)(H,38,40,41)
• InChIKey: XGNDVRWWSKHYGD-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 98.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.66
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzamide (CID 118706749) is N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzamide.

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

The canonical SMILES for N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzamide is Cc1ccc(CN2CCN(C)CC2)cc1NC(=O)c1ccc(Nc2nc(-c3ccc(OC(F)(F)F)cc3)c3[nH]ccc3n2)cc1.

What is the InChIKey of N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzamide?

The InChIKey is XGNDVRWWSKHYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3N7O2/c1-21-3-4-22(20-43-17-15-42(2)16-18-43)19-28(21)39-31(44)24-5-9-25(10-6-24)38-32-40-27-13-14-37-30(27)29(41-32)23-7-11-26(12-8-23)45-33(34,35)36/h3-14,19,37H,15-18,20H2,1-2H3,(H,39,44)(H,38,40,41).

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

N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzamide has a molecular weight of 615.66 g/mol, XLogP of 6.58, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 118706749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).