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

C28H28F3N7O3 — CID 90824664

IUPACN-[3-[2-[ethyl(morpholin-4-yl)amino]-8-methyl-7-oxopteridin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCCN(c1ncc2nc(-c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)c(=O)n(C)c2n1)N1CCOCC1
InChIInChI=1S/C28H28F3N7O3/c1-4-38(37-10-12-41-13-11-37)27-32-16-22-24(35-27)36(3)26(40)23(34-22)21-15-20(9-8-17(21)2)33-25(39)18-6-5-7-19(14-18)28(29,30)31/h5-9,14-16H,4,10-13H2,1-3H3,(H,33,39)
InChIKeyWRMJYEIUSNZQHG-UHFFFAOYSA-N
MW567.57 g/mol
LogP4.04
Rot. Bonds6

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

N-[3-[2-[ethyl(morpholin-4-yl)amino]-8-methyl-7-oxopteridin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 90824664) has the molecular formula C28H28F3N7O3 and a molecular weight of 567.57 g/mol. Its IUPAC name is N-[3-[2-[ethyl(morpholin-4-yl)amino]-8-methyl-7-oxopteridin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[2-[ethyl(morpholin-4-yl)amino]-8-methyl-7-oxopteridin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID90824664
Molecular FormulaC28H28F3N7O3
Molecular Weight567.57 g/mol
Exact Mass567.22
IUPAC NameN-[3-[2-[ethyl(morpholin-4-yl)amino]-8-methyl-7-oxopteridin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCCN(c1ncc2nc(-c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)c(=O)n(C)c2n1)N1CCOCC1
InChIInChI=1S/C28H28F3N7O3/c1-4-38(37-10-12-41-13-11-37)27-32-16-22-24(35-27)36(3)26(40)23(34-22)21-15-20(9-8-17(21)2)33-25(39)18-6-5-7-19(14-18)28(29,30)31/h5-9,14-16H,4,10-13H2,1-3H3,(H,33,39)
InChIKeyWRMJYEIUSNZQHG-UHFFFAOYSA-N
XLogP4.04
TPSA105.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.57
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[3-(2-chloro-8-methyl-7-oxopteridin-6-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 59723641
N-[3-(2,8-dimethyl-7-oxopteridin-6-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide;methanamine
CID 143161554
N-[4-methyl-3-[8-methyl-7-oxo-2-(2-pyrrolidin-1-ylethylamino)pteridin-6-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 11563019
N-[4-methyl-3-[8-methyl-2-[(4-methyl-1,2-oxazol-5-yl)amino]-7-oxopteridin-6-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 11649501
N-[3-(1-ethyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 90407897
N-[4-methyl-3-(5-methyl-2,6-dimorpholin-4-ylpyrimidin-4-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 86296506
N-[4-methyl-3-(4-morpholin-4-yl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 118887175
N-[3-(6-tert-butyl-2-morpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 138714306
ethane;N-[4-methyl-3-(4-morpholin-4-yl-6-prop-1-en-2-ylpyrimidin-2-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 144717584
ethane;N-[4-methyl-3-(1-methyl-2-oxo-7-propyl-1,6-naphthyridin-3-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 143662267
N-[5-(1-ethyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 90407965
N-[3-[2-(4-hydroxypiperidin-1-yl)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 134609566

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[ethyl(morpholin-4-yl)amino]-8-methyl-7-oxopteridin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[2-[ethyl(morpholin-4-yl)amino]-8-methyl-7-oxopteridin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 90824664) is N-[3-[2-[ethyl(morpholin-4-yl)amino]-8-methyl-7-oxopteridin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[2-[ethyl(morpholin-4-yl)amino]-8-methyl-7-oxopteridin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[2-[ethyl(morpholin-4-yl)amino]-8-methyl-7-oxopteridin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is CCN(c1ncc2nc(-c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)c(=O)n(C)c2n1)N1CCOCC1.
What is the InChIKey of N-[3-[2-[ethyl(morpholin-4-yl)amino]-8-methyl-7-oxopteridin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is WRMJYEIUSNZQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N7O3/c1-4-38(37-10-12-41-13-11-37)27-32-16-22-24(35-27)36(3)26(40)23(34-22)21-15-20(9-8-17(21)2)33-25(39)18-6-5-7-19(14-18)28(29,30)31/h5-9,14-16H,4,10-13H2,1-3H3,(H,33,39).
What are the key properties of N-[3-[2-[ethyl(morpholin-4-yl)amino]-8-methyl-7-oxopteridin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
N-[3-[2-[ethyl(morpholin-4-yl)amino]-8-methyl-7-oxopteridin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 567.57 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[ethyl(morpholin-4-yl)amino]-8-methyl-7-oxopteridin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 90824664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).