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

C31H29F3N8O2 — CID 146555689

IUPACN-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(9-methyl-2-pyridin-4-ylpurin-6-yl)oxybenzamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3cccc(Oc4nc(-c5ccncc5)nc5c4ncn5C)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C31H29F3N8O2/c1-40-12-14-42(15-13-40)18-22-6-7-23(17-25(22)31(32,33)34)37-29(43)21-4-3-5-24(16-21)44-30-26-28(41(2)19-36-26)38-27(39-30)20-8-10-35-11-9-20/h3-11,16-17,19H,12-15,18H2,1-2H3,(H,37,43)
InChIKeyMICVVWQLRCXADQ-UHFFFAOYSA-N
MW602.62 g/mol
LogP5.24
Rot. Bonds7

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

N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(9-methyl-2-pyridin-4-ylpurin-6-yl)oxybenzamide (PubChem CID 146555689) has the molecular formula C31H29F3N8O2 and a molecular weight of 602.62 g/mol. Its IUPAC name is N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(9-methyl-2-pyridin-4-ylpurin-6-yl)oxybenzamide.

Molecular Properties

Compound NameN-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(9-methyl-2-pyridin-4-ylpurin-6-yl)oxybenzamide
PubChem CID146555689
Molecular FormulaC31H29F3N8O2
Molecular Weight602.62 g/mol
Exact Mass602.24
IUPAC NameN-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(9-methyl-2-pyridin-4-ylpurin-6-yl)oxybenzamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3cccc(Oc4nc(-c5ccncc5)nc5c4ncn5C)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C31H29F3N8O2/c1-40-12-14-42(15-13-40)18-22-6-7-23(17-25(22)31(32,33)34)37-29(43)21-4-3-5-24(16-21)44-30-26-28(41(2)19-36-26)38-27(39-30)20-8-10-35-11-9-20/h3-11,16-17,19H,12-15,18H2,1-2H3,(H,37,43)
InChIKeyMICVVWQLRCXADQ-UHFFFAOYSA-N
XLogP5.24
TPSA101.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.62
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(9-methyl-2-pyridin-4-ylpurin-6-yl)oxybenzamide?
The IUPAC name of N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(9-methyl-2-pyridin-4-ylpurin-6-yl)oxybenzamide (CID 146555689) is N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(9-methyl-2-pyridin-4-ylpurin-6-yl)oxybenzamide.
What is the SMILES notation for N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(9-methyl-2-pyridin-4-ylpurin-6-yl)oxybenzamide?
The canonical SMILES for N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(9-methyl-2-pyridin-4-ylpurin-6-yl)oxybenzamide is CN1CCN(Cc2ccc(NC(=O)c3cccc(Oc4nc(-c5ccncc5)nc5c4ncn5C)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(9-methyl-2-pyridin-4-ylpurin-6-yl)oxybenzamide?
The InChIKey is MICVVWQLRCXADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N8O2/c1-40-12-14-42(15-13-40)18-22-6-7-23(17-25(22)31(32,33)34)37-29(43)21-4-3-5-24(16-21)44-30-26-28(41(2)19-36-26)38-27(39-30)20-8-10-35-11-9-20/h3-11,16-17,19H,12-15,18H2,1-2H3,(H,37,43).
What are the key properties of N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(9-methyl-2-pyridin-4-ylpurin-6-yl)oxybenzamide?
N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(9-methyl-2-pyridin-4-ylpurin-6-yl)oxybenzamide has a molecular weight of 602.62 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(9-methyl-2-pyridin-4-ylpurin-6-yl)oxybenzamide is sourced from PubChem (CID 146555689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).