N-[2-chloro-5-[2-(4-chlorophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide

C33H29Cl2F3N6O2 — CID 146555629

About N-[2-chloro-5-[2-(4-chlorophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide

N-[2-chloro-5-[2-(4-chlorophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (PubChem CID 146555629) has the molecular formula C33H29Cl2F3N6O2 and a molecular weight of 669.54 g/mol. Its IUPAC name is N-[2-chloro-5-[2-(4-chlorophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-chloro-5-[2-(4-chlorophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 146555629
• Molecular Formula: C33H29Cl2F3N6O2
• Molecular Weight: 669.54 g/mol
• Exact Mass: 668.17
• IUPAC Name: N-[2-chloro-5-[2-(4-chlorophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
• SMILES: CN1CCN(Cc2ccc(C(=O)Nc3cc(Oc4nc(-c5ccc(Cl)cc5)nc5ccn(C)c45)ccc3Cl)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C33H29Cl2F3N6O2/c1-42-13-15-44(16-14-42)19-22-4-3-21(17-25(22)33(36,37)38)31(45)40-28-18-24(9-10-26(28)35)46-32-29-27(11-12-43(29)2)39-30(41-32)20-5-7-23(34)8-6-20/h3-12,17-18H,13-16,19H2,1-2H3,(H,40,45)
• InChIKey: CIBZSTAAAWVCDS-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 75.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.54
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[2-(4-chlorophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[2-chloro-5-[2-(4-chlorophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (CID 146555629) is N-[2-chloro-5-[2-(4-chlorophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[2-chloro-5-[2-(4-chlorophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[2-chloro-5-[2-(4-chlorophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is CN1CCN(Cc2ccc(C(=O)Nc3cc(Oc4nc(-c5ccc(Cl)cc5)nc5ccn(C)c45)ccc3Cl)cc2C(F)(F)F)CC1.

What is the InChIKey of N-[2-chloro-5-[2-(4-chlorophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?

The InChIKey is CIBZSTAAAWVCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29Cl2F3N6O2/c1-42-13-15-44(16-14-42)19-22-4-3-21(17-25(22)33(36,37)38)31(45)40-28-18-24(9-10-26(28)35)46-32-29-27(11-12-43(29)2)39-30(41-32)20-5-7-23(34)8-6-20/h3-12,17-18H,13-16,19H2,1-2H3,(H,40,45).

What are the key properties of N-[2-chloro-5-[2-(4-chlorophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?

N-[2-chloro-5-[2-(4-chlorophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 669.54 g/mol, XLogP of 7.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-5-[2-(4-chlorophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 146555629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).