2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide

C20H21F3N6O4 — CID 1017568

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide
SMILESCn1c(=O)c2ncn(CC(=O)Nc3cc(C(F)(F)F)ccc3N3CCOCC3)c2n(C)c1=O
InChIInChI=1S/C20H21F3N6O4/c1-26-17-16(18(31)27(2)19(26)32)24-11-29(17)10-15(30)25-13-9-12(20(21,22)23)3-4-14(13)28-5-7-33-8-6-28/h3-4,9,11H,5-8,10H2,1-2H3,(H,25,30)
InChIKeyIABMUKYFUPBYAS-UHFFFAOYSA-N
MW466.42 g/mol
LogP0.93
Rot. Bonds4

About 2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide

2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide (PubChem CID 1017568) has the molecular formula C20H21F3N6O4 and a molecular weight of 466.42 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide
PubChem CID1017568
Molecular FormulaC20H21F3N6O4
Molecular Weight466.42 g/mol
Exact Mass466.16
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide
SMILESCn1c(=O)c2ncn(CC(=O)Nc3cc(C(F)(F)F)ccc3N3CCOCC3)c2n(C)c1=O
InChIInChI=1S/C20H21F3N6O4/c1-26-17-16(18(31)27(2)19(26)32)24-11-29(17)10-15(30)25-13-9-12(20(21,22)23)3-4-14(13)28-5-7-33-8-6-28/h3-4,9,11H,5-8,10H2,1-2H3,(H,25,30)
InChIKeyIABMUKYFUPBYAS-UHFFFAOYSA-N
XLogP0.93
TPSA103.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.42
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide (CID 1017568) is 2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide is Cn1c(=O)c2ncn(CC(=O)Nc3cc(C(F)(F)F)ccc3N3CCOCC3)c2n(C)c1=O.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide?
The InChIKey is IABMUKYFUPBYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6O4/c1-26-17-16(18(31)27(2)19(26)32)24-11-29(17)10-15(30)25-13-9-12(20(21,22)23)3-4-14(13)28-5-7-33-8-6-28/h3-4,9,11H,5-8,10H2,1-2H3,(H,25,30).
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide?
2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide has a molecular weight of 466.42 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 1017568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).