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

C32H28ClF3N6O2 — CID 146556113

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

N-[2-chloro-5-[(2-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (PubChem CID 146556113) has the molecular formula C32H28ClF3N6O2 and a molecular weight of 621.06 g/mol. Its IUPAC name is N-[2-chloro-5-[(2-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-chloro-5-[(2-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 146556113
• Molecular Formula: C32H28ClF3N6O2
• Molecular Weight: 621.06 g/mol
• Exact Mass: 620.19
• IUPAC Name: N-[2-chloro-5-[(2-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
• SMILES: CN1CCN(Cc2ccc(C(=O)Nc3cc(Oc4nc(-c5ccccc5)nc5cc[nH]c45)ccc3Cl)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C32H28ClF3N6O2/c1-41-13-15-42(16-14-41)19-22-8-7-21(17-24(22)32(34,35)36)30(43)39-27-18-23(9-10-25(27)33)44-31-28-26(11-12-37-28)38-29(40-31)20-5-3-2-4-6-20/h2-12,17-18,37H,13-16,19H2,1H3,(H,39,43)
• InChIKey: CCAOIJFPFGPFLY-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 86.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.06
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[2-chloro-5-[(2-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (CID 146556113) is N-[2-chloro-5-[(2-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[2-chloro-5-[(2-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is CN1CCN(Cc2ccc(C(=O)Nc3cc(Oc4nc(-c5ccccc5)nc5cc[nH]c45)ccc3Cl)cc2C(F)(F)F)CC1.

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

The InChIKey is CCAOIJFPFGPFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClF3N6O2/c1-41-13-15-42(16-14-41)19-22-8-7-21(17-24(22)32(34,35)36)30(43)39-27-18-23(9-10-25(27)33)44-31-28-26(11-12-37-28)38-29(40-31)20-5-3-2-4-6-20/h2-12,17-18,37H,13-16,19H2,1H3,(H,39,43).

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

N-[2-chloro-5-[(2-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 621.06 g/mol, XLogP of 7.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-5-[(2-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 146556113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).