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

C30H26ClF3N6O3 — CID 146556217

About N-[2-chloro-5-[[2-(furan-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-(furan-3-yl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (PubChem CID 146556217) has the molecular formula C30H26ClF3N6O3 and a molecular weight of 611.02 g/mol. Its IUPAC name is N-[2-chloro-5-[[2-(furan-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-(furan-3-yl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 146556217
• Molecular Formula: C30H26ClF3N6O3
• Molecular Weight: 611.02 g/mol
• Exact Mass: 610.17
• IUPAC Name: N-[2-chloro-5-[[2-(furan-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(-c5ccoc5)nc5cc[nH]c45)ccc3Cl)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C30H26ClF3N6O3/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)43-29-26-24(6-8-35-26)36-27(38-29)20-7-13-42-17-20/h2-8,13-15,17,35H,9-12,16H2,1H3,(H,37,41)
• InChIKey: OMULNDDILMBOPJ-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 99.52 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	611.02
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[[2-(furan-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-(furan-3-yl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (CID 146556217) is N-[2-chloro-5-[[2-(furan-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-(furan-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-(furan-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(-c5ccoc5)nc5cc[nH]c45)ccc3Cl)cc2C(F)(F)F)CC1.

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

The InChIKey is OMULNDDILMBOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClF3N6O3/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)43-29-26-24(6-8-35-26)36-27(38-29)20-7-13-42-17-20/h2-8,13-15,17,35H,9-12,16H2,1H3,(H,37,41).

What are the key properties of N-[2-chloro-5-[[2-(furan-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-(furan-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 611.02 g/mol, XLogP of 6.68, 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-(furan-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 146556217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).