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

C33H32ClF3N8O2 — CID 146555688

IUPAC2-chloro-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-5-(9-propan-2-yl-2-pyridin-4-ylpurin-6-yl)oxybenzamide
SMILESCC(C)n1cnc2c(Oc3ccc(Cl)c(C(=O)Nc4cc(CN5CCN(C)CC5)cc(C(F)(F)F)c4)c3)nc(-c3ccncc3)nc21
InChIInChI=1S/C33H32ClF3N8O2/c1-20(2)45-19-39-28-30(45)41-29(22-6-8-38-9-7-22)42-32(28)47-25-4-5-27(34)26(17-25)31(46)40-24-15-21(14-23(16-24)33(35,36)37)18-44-12-10-43(3)11-13-44/h4-9,14-17,19-20H,10-13,18H2,1-3H3,(H,40,46)
InChIKeyPWBKTIQGTDUHRG-UHFFFAOYSA-N
MW665.12 g/mol
LogP6.93
Rot. Bonds8

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

2-chloro-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-5-(9-propan-2-yl-2-pyridin-4-ylpurin-6-yl)oxybenzamide (PubChem CID 146555688) has the molecular formula C33H32ClF3N8O2 and a molecular weight of 665.12 g/mol. Its IUPAC name is 2-chloro-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-5-(9-propan-2-yl-2-pyridin-4-ylpurin-6-yl)oxybenzamide.

Molecular Properties

Compound Name2-chloro-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-5-(9-propan-2-yl-2-pyridin-4-ylpurin-6-yl)oxybenzamide
PubChem CID146555688
Molecular FormulaC33H32ClF3N8O2
Molecular Weight665.12 g/mol
Exact Mass664.23
IUPAC Name2-chloro-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-5-(9-propan-2-yl-2-pyridin-4-ylpurin-6-yl)oxybenzamide
SMILESCC(C)n1cnc2c(Oc3ccc(Cl)c(C(=O)Nc4cc(CN5CCN(C)CC5)cc(C(F)(F)F)c4)c3)nc(-c3ccncc3)nc21
InChIInChI=1S/C33H32ClF3N8O2/c1-20(2)45-19-39-28-30(45)41-29(22-6-8-38-9-7-22)42-32(28)47-25-4-5-27(34)26(17-25)31(46)40-24-15-21(14-23(16-24)33(35,36)37)18-44-12-10-43(3)11-13-44/h4-9,14-17,19-20H,10-13,18H2,1-3H3,(H,40,46)
InChIKeyPWBKTIQGTDUHRG-UHFFFAOYSA-N
XLogP6.93
TPSA101.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.12
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-5-(9-propan-2-yl-2-pyridin-4-ylpurin-6-yl)oxybenzamide?
The IUPAC name of 2-chloro-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-5-(9-propan-2-yl-2-pyridin-4-ylpurin-6-yl)oxybenzamide (CID 146555688) is 2-chloro-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-5-(9-propan-2-yl-2-pyridin-4-ylpurin-6-yl)oxybenzamide.
What is the SMILES notation for 2-chloro-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-5-(9-propan-2-yl-2-pyridin-4-ylpurin-6-yl)oxybenzamide?
The canonical SMILES for 2-chloro-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-5-(9-propan-2-yl-2-pyridin-4-ylpurin-6-yl)oxybenzamide is CC(C)n1cnc2c(Oc3ccc(Cl)c(C(=O)Nc4cc(CN5CCN(C)CC5)cc(C(F)(F)F)c4)c3)nc(-c3ccncc3)nc21.
What is the InChIKey of 2-chloro-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-5-(9-propan-2-yl-2-pyridin-4-ylpurin-6-yl)oxybenzamide?
The InChIKey is PWBKTIQGTDUHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32ClF3N8O2/c1-20(2)45-19-39-28-30(45)41-29(22-6-8-38-9-7-22)42-32(28)47-25-4-5-27(34)26(17-25)31(46)40-24-15-21(14-23(16-24)33(35,36)37)18-44-12-10-43(3)11-13-44/h4-9,14-17,19-20H,10-13,18H2,1-3H3,(H,40,46).
What are the key properties of 2-chloro-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-5-(9-propan-2-yl-2-pyridin-4-ylpurin-6-yl)oxybenzamide?
2-chloro-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(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-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-5-(9-propan-2-yl-2-pyridin-4-ylpurin-6-yl)oxybenzamide is sourced from PubChem (CID 146555688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).