N-[3-(2-amino-8-methyl-7-oxopteridin-6-yl)-4-methylphenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide

C26H24F3N7O3 — CID 11678265

IUPACN-[3-(2-amino-8-methyl-7-oxopteridin-6-yl)-4-methylphenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(N3CCOCC3)c(C(F)(F)F)c2)cc1-c1nc2cnc(N)nc2n(C)c1=O
InChIInChI=1S/C26H24F3N7O3/c1-14-3-5-16(12-17(14)21-24(38)35(2)22-19(33-21)13-31-25(30)34-22)32-23(37)15-4-6-20(18(11-15)26(27,28)29)36-7-9-39-10-8-36/h3-6,11-13H,7-10H2,1-2H3,(H,32,37)(H2,30,31,34)
InChIKeyJGENFNSXRCXGSN-UHFFFAOYSA-N
MW539.52 g/mol
LogP3.39
Rot. Bonds4

About N-[3-(2-amino-8-methyl-7-oxopteridin-6-yl)-4-methylphenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide

N-[3-(2-amino-8-methyl-7-oxopteridin-6-yl)-4-methylphenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide (PubChem CID 11678265) has the molecular formula C26H24F3N7O3 and a molecular weight of 539.52 g/mol. Its IUPAC name is N-[3-(2-amino-8-methyl-7-oxopteridin-6-yl)-4-methylphenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-(2-amino-8-methyl-7-oxopteridin-6-yl)-4-methylphenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide
PubChem CID11678265
Molecular FormulaC26H24F3N7O3
Molecular Weight539.52 g/mol
Exact Mass539.19
IUPAC NameN-[3-(2-amino-8-methyl-7-oxopteridin-6-yl)-4-methylphenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(N3CCOCC3)c(C(F)(F)F)c2)cc1-c1nc2cnc(N)nc2n(C)c1=O
InChIInChI=1S/C26H24F3N7O3/c1-14-3-5-16(12-17(14)21-24(38)35(2)22-19(33-21)13-31-25(30)34-22)32-23(37)15-4-6-20(18(11-15)26(27,28)29)36-7-9-39-10-8-36/h3-6,11-13H,7-10H2,1-2H3,(H,32,37)(H2,30,31,34)
InChIKeyJGENFNSXRCXGSN-UHFFFAOYSA-N
XLogP3.39
TPSA128.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.52
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-amino-8-methyl-7-oxopteridin-6-yl)-4-methylphenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-(2-amino-8-methyl-7-oxopteridin-6-yl)-4-methylphenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide (CID 11678265) is N-[3-(2-amino-8-methyl-7-oxopteridin-6-yl)-4-methylphenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-(2-amino-8-methyl-7-oxopteridin-6-yl)-4-methylphenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-(2-amino-8-methyl-7-oxopteridin-6-yl)-4-methylphenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2ccc(N3CCOCC3)c(C(F)(F)F)c2)cc1-c1nc2cnc(N)nc2n(C)c1=O.
What is the InChIKey of N-[3-(2-amino-8-methyl-7-oxopteridin-6-yl)-4-methylphenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide?
The InChIKey is JGENFNSXRCXGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N7O3/c1-14-3-5-16(12-17(14)21-24(38)35(2)22-19(33-21)13-31-25(30)34-22)32-23(37)15-4-6-20(18(11-15)26(27,28)29)36-7-9-39-10-8-36/h3-6,11-13H,7-10H2,1-2H3,(H,32,37)(H2,30,31,34).
What are the key properties of N-[3-(2-amino-8-methyl-7-oxopteridin-6-yl)-4-methylphenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide?
N-[3-(2-amino-8-methyl-7-oxopteridin-6-yl)-4-methylphenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide has a molecular weight of 539.52 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-amino-8-methyl-7-oxopteridin-6-yl)-4-methylphenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 11678265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).