2-methyl-5-(9-methyl-2-phenylpurin-6-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

C33H32F3N7O2 — CID 146555947

IUPAC2-methyl-5-(9-methyl-2-phenylpurin-6-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(Oc2nc(-c3ccccc3)nc3c2ncn3C)cc1C(=O)Nc1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C33H32F3N7O2/c1-21-9-12-25(45-32-28-30(42(3)20-37-28)39-29(40-32)22-7-5-4-6-8-22)18-26(21)31(44)38-24-11-10-23(27(17-24)33(34,35)36)19-43-15-13-41(2)14-16-43/h4-12,17-18,20H,13-16,19H2,1-3H3,(H,38,44)
InChIKeyWNFUCMBALYTYSJ-UHFFFAOYSA-N
MW615.66 g/mol
LogP6.15
Rot. Bonds7

About 2-methyl-5-(9-methyl-2-phenylpurin-6-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

2-methyl-5-(9-methyl-2-phenylpurin-6-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 146555947) has the molecular formula C33H32F3N7O2 and a molecular weight of 615.66 g/mol. Its IUPAC name is 2-methyl-5-(9-methyl-2-phenylpurin-6-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name2-methyl-5-(9-methyl-2-phenylpurin-6-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
PubChem CID146555947
Molecular FormulaC33H32F3N7O2
Molecular Weight615.66 g/mol
Exact Mass615.26
IUPAC Name2-methyl-5-(9-methyl-2-phenylpurin-6-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(Oc2nc(-c3ccccc3)nc3c2ncn3C)cc1C(=O)Nc1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C33H32F3N7O2/c1-21-9-12-25(45-32-28-30(42(3)20-37-28)39-29(40-32)22-7-5-4-6-8-22)18-26(21)31(44)38-24-11-10-23(27(17-24)33(34,35)36)19-43-15-13-41(2)14-16-43/h4-12,17-18,20H,13-16,19H2,1-3H3,(H,38,44)
InChIKeyWNFUCMBALYTYSJ-UHFFFAOYSA-N
XLogP6.15
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.66
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(9-methyl-2-phenylpurin-6-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 2-methyl-5-(9-methyl-2-phenylpurin-6-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 146555947) is 2-methyl-5-(9-methyl-2-phenylpurin-6-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 2-methyl-5-(9-methyl-2-phenylpurin-6-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 2-methyl-5-(9-methyl-2-phenylpurin-6-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(Oc2nc(-c3ccccc3)nc3c2ncn3C)cc1C(=O)Nc1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1.
What is the InChIKey of 2-methyl-5-(9-methyl-2-phenylpurin-6-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is WNFUCMBALYTYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3N7O2/c1-21-9-12-25(45-32-28-30(42(3)20-37-28)39-29(40-32)22-7-5-4-6-8-22)18-26(21)31(44)38-24-11-10-23(27(17-24)33(34,35)36)19-43-15-13-41(2)14-16-43/h4-12,17-18,20H,13-16,19H2,1-3H3,(H,38,44).
What are the key properties of 2-methyl-5-(9-methyl-2-phenylpurin-6-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
2-methyl-5-(9-methyl-2-phenylpurin-6-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 615.66 g/mol, XLogP of 6.15, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(9-methyl-2-phenylpurin-6-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 146555947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).