N-[3-[2-[4-[2-(diethylamino)ethoxy]anilino]-8-methyl-7-oxopteridin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide

C34H34F3N7O3 — CID 11578272

IUPACN-[3-[2-[4-[2-(diethylamino)ethoxy]anilino]-8-methyl-7-oxopteridin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCCN(CC)CCOc1ccc(Nc2ncc3nc(-c4cc(NC(=O)c5cccc(C(F)(F)F)c5)ccc4C)c(=O)n(C)c3n2)cc1
InChIInChI=1S/C34H34F3N7O3/c1-5-44(6-2)16-17-47-26-14-12-24(13-15-26)40-33-38-20-28-30(42-33)43(4)32(46)29(41-28)27-19-25(11-10-21(27)3)39-31(45)22-8-7-9-23(18-22)34(35,36)37/h7-15,18-20H,5-6,16-17H2,1-4H3,(H,39,45)(H,38,40,42)
InChIKeyXYKZXUKXOSGMFC-UHFFFAOYSA-N
MW645.69 g/mol
LogP6.43
Rot. Bonds11

About N-[3-[2-[4-[2-(diethylamino)ethoxy]anilino]-8-methyl-7-oxopteridin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide

N-[3-[2-[4-[2-(diethylamino)ethoxy]anilino]-8-methyl-7-oxopteridin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 11578272) has the molecular formula C34H34F3N7O3 and a molecular weight of 645.69 g/mol. Its IUPAC name is N-[3-[2-[4-[2-(diethylamino)ethoxy]anilino]-8-methyl-7-oxopteridin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[2-[4-[2-(diethylamino)ethoxy]anilino]-8-methyl-7-oxopteridin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID11578272
Molecular FormulaC34H34F3N7O3
Molecular Weight645.69 g/mol
Exact Mass645.27
IUPAC NameN-[3-[2-[4-[2-(diethylamino)ethoxy]anilino]-8-methyl-7-oxopteridin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCCN(CC)CCOc1ccc(Nc2ncc3nc(-c4cc(NC(=O)c5cccc(C(F)(F)F)c5)ccc4C)c(=O)n(C)c3n2)cc1
InChIInChI=1S/C34H34F3N7O3/c1-5-44(6-2)16-17-47-26-14-12-24(13-15-26)40-33-38-20-28-30(42-33)43(4)32(46)29(41-28)27-19-25(11-10-21(27)3)39-31(45)22-8-7-9-23(18-22)34(35,36)37/h7-15,18-20H,5-6,16-17H2,1-4H3,(H,39,45)(H,38,40,42)
InChIKeyXYKZXUKXOSGMFC-UHFFFAOYSA-N
XLogP6.43
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.69
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-[2-(diethylamino)ethoxy]anilino]-8-methyl-7-oxopteridin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[2-[4-[2-(diethylamino)ethoxy]anilino]-8-methyl-7-oxopteridin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 11578272) is N-[3-[2-[4-[2-(diethylamino)ethoxy]anilino]-8-methyl-7-oxopteridin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[2-[4-[2-(diethylamino)ethoxy]anilino]-8-methyl-7-oxopteridin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[2-[4-[2-(diethylamino)ethoxy]anilino]-8-methyl-7-oxopteridin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is CCN(CC)CCOc1ccc(Nc2ncc3nc(-c4cc(NC(=O)c5cccc(C(F)(F)F)c5)ccc4C)c(=O)n(C)c3n2)cc1.
What is the InChIKey of N-[3-[2-[4-[2-(diethylamino)ethoxy]anilino]-8-methyl-7-oxopteridin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is XYKZXUKXOSGMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F3N7O3/c1-5-44(6-2)16-17-47-26-14-12-24(13-15-26)40-33-38-20-28-30(42-33)43(4)32(46)29(41-28)27-19-25(11-10-21(27)3)39-31(45)22-8-7-9-23(18-22)34(35,36)37/h7-15,18-20H,5-6,16-17H2,1-4H3,(H,39,45)(H,38,40,42).
What are the key properties of N-[3-[2-[4-[2-(diethylamino)ethoxy]anilino]-8-methyl-7-oxopteridin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
N-[3-[2-[4-[2-(diethylamino)ethoxy]anilino]-8-methyl-7-oxopteridin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 645.69 g/mol, XLogP of 6.43, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[4-[2-(diethylamino)ethoxy]anilino]-8-methyl-7-oxopteridin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 11578272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).