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

C30H27ClF3N7O3 — CID 146556090

IUPAC2-chloro-5-[2-(furan-3-yl)-9-methylpurin-6-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3cc(Oc4nc(-c5ccoc5)nc5c4ncn5C)ccc3Cl)cc2C(F)(F)F)CC1
InChIInChI=1S/C30H27ClF3N7O3/c1-39-8-10-41(11-9-39)15-18-3-4-20(13-23(18)30(32,33)34)36-28(42)22-14-21(5-6-24(22)31)44-29-25-27(40(2)17-35-25)37-26(38-29)19-7-12-43-16-19/h3-7,12-14,16-17H,8-11,15H2,1-2H3,(H,36,42)
InChIKeyIEMJYYCFZACNBF-UHFFFAOYSA-N
MW626.04 g/mol
LogP6.09
Rot. Bonds7

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

2-chloro-5-[2-(furan-3-yl)-9-methylpurin-6-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 146556090) has the molecular formula C30H27ClF3N7O3 and a molecular weight of 626.04 g/mol. Its IUPAC name is 2-chloro-5-[2-(furan-3-yl)-9-methylpurin-6-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-5-[2-(furan-3-yl)-9-methylpurin-6-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
PubChem CID146556090
Molecular FormulaC30H27ClF3N7O3
Molecular Weight626.04 g/mol
Exact Mass625.18
IUPAC Name2-chloro-5-[2-(furan-3-yl)-9-methylpurin-6-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3cc(Oc4nc(-c5ccoc5)nc5c4ncn5C)ccc3Cl)cc2C(F)(F)F)CC1
InChIInChI=1S/C30H27ClF3N7O3/c1-39-8-10-41(11-9-39)15-18-3-4-20(13-23(18)30(32,33)34)36-28(42)22-14-21(5-6-24(22)31)44-29-25-27(40(2)17-35-25)37-26(38-29)19-7-12-43-16-19/h3-7,12-14,16-17H,8-11,15H2,1-2H3,(H,36,42)
InChIKeyIEMJYYCFZACNBF-UHFFFAOYSA-N
XLogP6.09
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.04
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[2-(furan-3-yl)-9-methylpurin-6-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 2-chloro-5-[2-(furan-3-yl)-9-methylpurin-6-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 146556090) is 2-chloro-5-[2-(furan-3-yl)-9-methylpurin-6-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 2-chloro-5-[2-(furan-3-yl)-9-methylpurin-6-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 2-chloro-5-[2-(furan-3-yl)-9-methylpurin-6-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is CN1CCN(Cc2ccc(NC(=O)c3cc(Oc4nc(-c5ccoc5)nc5c4ncn5C)ccc3Cl)cc2C(F)(F)F)CC1.
What is the InChIKey of 2-chloro-5-[2-(furan-3-yl)-9-methylpurin-6-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is IEMJYYCFZACNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClF3N7O3/c1-39-8-10-41(11-9-39)15-18-3-4-20(13-23(18)30(32,33)34)36-28(42)22-14-21(5-6-24(22)31)44-29-25-27(40(2)17-35-25)37-26(38-29)19-7-12-43-16-19/h3-7,12-14,16-17H,8-11,15H2,1-2H3,(H,36,42).
What are the key properties of 2-chloro-5-[2-(furan-3-yl)-9-methylpurin-6-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
2-chloro-5-[2-(furan-3-yl)-9-methylpurin-6-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 626.04 g/mol, XLogP of 6.09, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[2-(furan-3-yl)-9-methylpurin-6-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 146556090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).