2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(9-propan-2-yl-2-pyridin-4-ylpurin-6-yl)oxybenzamide

C33H32ClF3N8O2 — CID 146556096

About 2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(9-propan-2-yl-2-pyridin-4-ylpurin-6-yl)oxybenzamide

2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(9-propan-2-yl-2-pyridin-4-ylpurin-6-yl)oxybenzamide (PubChem CID 146556096) has the molecular formula C33H32ClF3N8O2 and a molecular weight of 665.12 g/mol. Its IUPAC name is 2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(9-propan-2-yl-2-pyridin-4-ylpurin-6-yl)oxybenzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(9-propan-2-yl-2-pyridin-4-ylpurin-6-yl)oxybenzamide
• PubChem CID: 146556096
• Molecular Formula: C33H32ClF3N8O2
• Molecular Weight: 665.12 g/mol
• Exact Mass: 664.23
• IUPAC Name: 2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(9-propan-2-yl-2-pyridin-4-ylpurin-6-yl)oxybenzamide
• SMILES: CC(C)n1cnc2c(Oc3ccc(Cl)c(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)c3)nc(-c3ccncc3)nc21
• InChI: InChI=1S/C33H32ClF3N8O2/c1-20(2)45-19-39-28-30(45)41-29(21-8-10-38-11-9-21)42-32(28)47-24-6-7-27(34)25(17-24)31(46)40-23-5-4-22(26(16-23)33(35,36)37)18-44-14-12-43(3)13-15-44/h4-11,16-17,19-20H,12-15,18H2,1-3H3,(H,40,46)
• InChIKey: SQXADGAHXNTREQ-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 101.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.12
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(9-propan-2-yl-2-pyridin-4-ylpurin-6-yl)oxybenzamide?

The IUPAC name of 2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(9-propan-2-yl-2-pyridin-4-ylpurin-6-yl)oxybenzamide (CID 146556096) is 2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(9-propan-2-yl-2-pyridin-4-ylpurin-6-yl)oxybenzamide.

What is the SMILES notation for 2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(9-propan-2-yl-2-pyridin-4-ylpurin-6-yl)oxybenzamide?

The canonical SMILES for 2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(9-propan-2-yl-2-pyridin-4-ylpurin-6-yl)oxybenzamide is CC(C)n1cnc2c(Oc3ccc(Cl)c(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)c3)nc(-c3ccncc3)nc21.

What is the InChIKey of 2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(9-propan-2-yl-2-pyridin-4-ylpurin-6-yl)oxybenzamide?

The InChIKey is SQXADGAHXNTREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32ClF3N8O2/c1-20(2)45-19-39-28-30(45)41-29(21-8-10-38-11-9-21)42-32(28)47-24-6-7-27(34)25(17-24)31(46)40-23-5-4-22(26(16-23)33(35,36)37)18-44-14-12-43(3)13-15-44/h4-11,16-17,19-20H,12-15,18H2,1-3H3,(H,40,46).

What are the key properties of 2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(9-propan-2-yl-2-pyridin-4-ylpurin-6-yl)oxybenzamide?

2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(9-propan-2-yl-2-pyridin-4-ylpurin-6-yl)oxybenzamide has a molecular weight of 665.12 g/mol, XLogP of 6.93, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(9-propan-2-yl-2-pyridin-4-ylpurin-6-yl)oxybenzamide is sourced from PubChem (CID 146556096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).