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

C27H26F3N7O3 — CID 11606443

IUPACN-[4-methyl-3-[8-methyl-2-(methylamino)-7-oxopteridin-6-yl]phenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide
SMILESCNc1ncc2nc(-c3cc(NC(=O)c4ccc(N5CCOCC5)c(C(F)(F)F)c4)ccc3C)c(=O)n(C)c2n1
InChIInChI=1S/C27H26F3N7O3/c1-15-4-6-17(13-18(15)22-25(39)36(3)23-20(34-22)14-32-26(31-2)35-23)33-24(38)16-5-7-21(19(12-16)27(28,29)30)37-8-10-40-11-9-37/h4-7,12-14H,8-11H2,1-3H3,(H,33,38)(H,31,32,35)
InChIKeyRATKUQXHHMURST-UHFFFAOYSA-N
MW553.55 g/mol
LogP3.85
Rot. Bonds5

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

N-[4-methyl-3-[8-methyl-2-(methylamino)-7-oxopteridin-6-yl]phenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide (PubChem CID 11606443) has the molecular formula C27H26F3N7O3 and a molecular weight of 553.55 g/mol. Its IUPAC name is N-[4-methyl-3-[8-methyl-2-(methylamino)-7-oxopteridin-6-yl]phenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-methyl-3-[8-methyl-2-(methylamino)-7-oxopteridin-6-yl]phenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide
PubChem CID11606443
Molecular FormulaC27H26F3N7O3
Molecular Weight553.55 g/mol
Exact Mass553.20
IUPAC NameN-[4-methyl-3-[8-methyl-2-(methylamino)-7-oxopteridin-6-yl]phenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide
SMILESCNc1ncc2nc(-c3cc(NC(=O)c4ccc(N5CCOCC5)c(C(F)(F)F)c4)ccc3C)c(=O)n(C)c2n1
InChIInChI=1S/C27H26F3N7O3/c1-15-4-6-17(13-18(15)22-25(39)36(3)23-20(34-22)14-32-26(31-2)35-23)33-24(38)16-5-7-21(19(12-16)27(28,29)30)37-8-10-40-11-9-37/h4-7,12-14H,8-11H2,1-3H3,(H,33,38)(H,31,32,35)
InChIKeyRATKUQXHHMURST-UHFFFAOYSA-N
XLogP3.85
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.55
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[8-methyl-2-(methylamino)-7-oxopteridin-6-yl]phenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-methyl-3-[8-methyl-2-(methylamino)-7-oxopteridin-6-yl]phenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide (CID 11606443) is N-[4-methyl-3-[8-methyl-2-(methylamino)-7-oxopteridin-6-yl]phenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-methyl-3-[8-methyl-2-(methylamino)-7-oxopteridin-6-yl]phenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-methyl-3-[8-methyl-2-(methylamino)-7-oxopteridin-6-yl]phenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide is CNc1ncc2nc(-c3cc(NC(=O)c4ccc(N5CCOCC5)c(C(F)(F)F)c4)ccc3C)c(=O)n(C)c2n1.
What is the InChIKey of N-[4-methyl-3-[8-methyl-2-(methylamino)-7-oxopteridin-6-yl]phenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide?
The InChIKey is RATKUQXHHMURST-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N7O3/c1-15-4-6-17(13-18(15)22-25(39)36(3)23-20(34-22)14-32-26(31-2)35-23)33-24(38)16-5-7-21(19(12-16)27(28,29)30)37-8-10-40-11-9-37/h4-7,12-14H,8-11H2,1-3H3,(H,33,38)(H,31,32,35).
What are the key properties of N-[4-methyl-3-[8-methyl-2-(methylamino)-7-oxopteridin-6-yl]phenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide?
N-[4-methyl-3-[8-methyl-2-(methylamino)-7-oxopteridin-6-yl]phenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide has a molecular weight of 553.55 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[8-methyl-2-(methylamino)-7-oxopteridin-6-yl]phenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 11606443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).