N-[5-[2-(4-hydroxyphenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-2-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide

C34H33F3N6O3 — CID 146555708

About N-[5-[2-(4-hydroxyphenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-2-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide

N-[5-[2-(4-hydroxyphenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-2-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (PubChem CID 146555708) has the molecular formula C34H33F3N6O3 and a molecular weight of 630.67 g/mol. Its IUPAC name is N-[5-[2-(4-hydroxyphenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-2-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[5-[2-(4-hydroxyphenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-2-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 146555708
• Molecular Formula: C34H33F3N6O3
• Molecular Weight: 630.67 g/mol
• Exact Mass: 630.26
• IUPAC Name: N-[5-[2-(4-hydroxyphenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-2-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
• SMILES: Cc1ccc(Oc2nc(-c3ccc(O)cc3)nc3ccn(C)c23)cc1NC(=O)c1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1
• InChI: InChI=1S/C34H33F3N6O3/c1-21-4-11-26(46-33-30-28(12-13-42(30)3)38-31(40-33)22-7-9-25(44)10-8-22)19-29(21)39-32(45)23-5-6-24(27(18-23)34(35,36)37)20-43-16-14-41(2)15-17-43/h4-13,18-19,44H,14-17,20H2,1-3H3,(H,39,45)
• InChIKey: ZVDFHIXMPCHRPN-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 95.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.67
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[5-[2-(4-hydroxyphenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-2-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (CID 146555708) is N-[5-[2-(4-hydroxyphenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-2-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[5-[2-(4-hydroxyphenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-2-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is Cc1ccc(Oc2nc(-c3ccc(O)cc3)nc3ccn(C)c23)cc1NC(=O)c1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1.

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

The InChIKey is ZVDFHIXMPCHRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F3N6O3/c1-21-4-11-26(46-33-30-28(12-13-42(30)3)38-31(40-33)22-7-9-25(44)10-8-22)19-29(21)39-32(45)23-5-6-24(27(18-23)34(35,36)37)20-43-16-14-41(2)15-17-43/h4-13,18-19,44H,14-17,20H2,1-3H3,(H,39,45).

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

N-[5-[2-(4-hydroxyphenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-2-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 630.67 g/mol, XLogP of 6.46, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-(4-hydroxyphenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-2-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 146555708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).