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

C34H32ClF3N6O2 — CID 146556108

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

N-[2-chloro-5-[5-methyl-2-(4-methylphenyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (PubChem CID 146556108) has the molecular formula C34H32ClF3N6O2 and a molecular weight of 649.12 g/mol. Its IUPAC name is N-[2-chloro-5-[5-methyl-2-(4-methylphenyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-chloro-5-[5-methyl-2-(4-methylphenyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 146556108
• Molecular Formula: C34H32ClF3N6O2
• Molecular Weight: 649.12 g/mol
• Exact Mass: 648.22
• IUPAC Name: N-[2-chloro-5-[5-methyl-2-(4-methylphenyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]-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)c3c(ccn3C)n2)cc1
• InChI: InChI=1S/C34H32ClF3N6O2/c1-21-4-6-22(7-5-21)31-39-28-12-13-43(3)30(28)33(41-31)46-25-10-11-27(35)29(19-25)40-32(45)23-8-9-24(26(18-23)34(36,37)38)20-44-16-14-42(2)15-17-44/h4-13,18-19H,14-17,20H2,1-3H3,(H,40,45)
• InChIKey: CZQXQTLZRQECQL-UHFFFAOYSA-N
• XLogP: 7.41
• 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	649.12
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[2-chloro-5-[5-methyl-2-(4-methylphenyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (CID 146556108) is N-[2-chloro-5-[5-methyl-2-(4-methylphenyl)pyrrolo[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-[5-methyl-2-(4-methylphenyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[2-chloro-5-[5-methyl-2-(4-methylphenyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]-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)c3c(ccn3C)n2)cc1.

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

The InChIKey is CZQXQTLZRQECQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32ClF3N6O2/c1-21-4-6-22(7-5-21)31-39-28-12-13-43(3)30(28)33(41-31)46-25-10-11-27(35)29(19-25)40-32(45)23-8-9-24(26(18-23)34(36,37)38)20-44-16-14-42(2)15-17-44/h4-13,18-19H,14-17,20H2,1-3H3,(H,40,45).

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

N-[2-chloro-5-[5-methyl-2-(4-methylphenyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 649.12 g/mol, XLogP of 7.41, 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-[5-methyl-2-(4-methylphenyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 146556108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).