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

C33H30ClF3N6O2 — CID 146556112

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

N-[2-chloro-5-[[2-(4-methylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (PubChem CID 146556112) has the molecular formula C33H30ClF3N6O2 and a molecular weight of 635.09 g/mol. Its IUPAC name is N-[2-chloro-5-[[2-(4-methylphenyl)-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-(4-methylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 146556112
• Molecular Formula: C33H30ClF3N6O2
• Molecular Weight: 635.09 g/mol
• Exact Mass: 634.21
• IUPAC Name: N-[2-chloro-5-[[2-(4-methylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
• SMILES: Cc1ccc(-c2nc(Oc3ccc(Cl)c(NC(=O)c4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)c3)c3[nH]ccc3n2)cc1
• InChI: InChI=1S/C33H30ClF3N6O2/c1-20-3-5-21(6-4-20)30-39-27-11-12-38-29(27)32(41-30)45-24-9-10-26(34)28(18-24)40-31(44)22-7-8-23(25(17-22)33(35,36)37)19-43-15-13-42(2)14-16-43/h3-12,17-18,38H,13-16,19H2,1-2H3,(H,40,44)
• InChIKey: SVDIWJMPJRDWQJ-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 86.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.09
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[[2-(4-methylphenyl)-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-(4-methylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (CID 146556112) is N-[2-chloro-5-[[2-(4-methylphenyl)-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-(4-methylphenyl)-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-(4-methylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is Cc1ccc(-c2nc(Oc3ccc(Cl)c(NC(=O)c4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)c3)c3[nH]ccc3n2)cc1.

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

The InChIKey is SVDIWJMPJRDWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30ClF3N6O2/c1-20-3-5-21(6-4-20)30-39-27-11-12-38-29(27)32(41-30)45-24-9-10-26(34)28(18-24)40-31(44)22-7-8-23(25(17-22)33(35,36)37)19-43-15-13-42(2)14-16-43/h3-12,17-18,38H,13-16,19H2,1-2H3,(H,40,44).

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

N-[2-chloro-5-[[2-(4-methylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 635.09 g/mol, XLogP of 7.40, 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-(4-methylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 146556112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).