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

C30H26ClF3N6O2S — CID 146556319

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

N-[2-chloro-5-[(2-thiophen-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (PubChem CID 146556319) has the molecular formula C30H26ClF3N6O2S and a molecular weight of 627.09 g/mol. Its IUPAC name is N-[2-chloro-5-[(2-thiophen-3-yl-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-thiophen-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 146556319
• Molecular Formula: C30H26ClF3N6O2S
• Molecular Weight: 627.09 g/mol
• Exact Mass: 626.15
• IUPAC Name: N-[2-chloro-5-[(2-thiophen-3-yl-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(-c5ccsc5)nc5cc[nH]c45)ccc3Cl)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C30H26ClF3N6O2S/c1-39-9-11-40(12-10-39)16-19-3-2-18(14-22(19)30(32,33)34)28(41)37-25-15-21(4-5-23(25)31)42-29-26-24(6-8-35-26)36-27(38-29)20-7-13-43-17-20/h2-8,13-15,17,35H,9-12,16H2,1H3,(H,37,41)
• InChIKey: VSFIDPPVLLDDDG-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 86.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.09
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[(2-thiophen-3-yl-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-thiophen-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (CID 146556319) is N-[2-chloro-5-[(2-thiophen-3-yl-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-thiophen-3-yl-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-thiophen-3-yl-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(-c5ccsc5)nc5cc[nH]c45)ccc3Cl)cc2C(F)(F)F)CC1.

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

The InChIKey is VSFIDPPVLLDDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClF3N6O2S/c1-39-9-11-40(12-10-39)16-19-3-2-18(14-22(19)30(32,33)34)28(41)37-25-15-21(4-5-23(25)31)42-29-26-24(6-8-35-26)36-27(38-29)20-7-13-43-17-20/h2-8,13-15,17,35H,9-12,16H2,1H3,(H,37,41).

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

N-[2-chloro-5-[(2-thiophen-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 627.09 g/mol, XLogP of 7.15, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-5-[(2-thiophen-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 146556319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).