2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)acetamide

C26H20N6O4 — CID 2211111

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)acetamide
SMILESCn1c(=O)c2ncn(CC(=O)Nc3ccc4oc(-c5cccc6ccccc56)nc4c3)c2n(C)c1=O
InChIInChI=1S/C26H20N6O4/c1-30-24-22(25(34)31(2)26(30)35)27-14-32(24)13-21(33)28-16-10-11-20-19(12-16)29-23(36-20)18-9-5-7-15-6-3-4-8-17(15)18/h3-12,14H,13H2,1-2H3,(H,28,33)
InChIKeyUNPSSGSTPFRYEI-UHFFFAOYSA-N
MW480.48 g/mol
LogP3.03
Rot. Bonds4

About 2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)acetamide

2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)acetamide (PubChem CID 2211111) has the molecular formula C26H20N6O4 and a molecular weight of 480.48 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)acetamide
PubChem CID2211111
Molecular FormulaC26H20N6O4
Molecular Weight480.48 g/mol
Exact Mass480.15
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)acetamide
SMILESCn1c(=O)c2ncn(CC(=O)Nc3ccc4oc(-c5cccc6ccccc56)nc4c3)c2n(C)c1=O
InChIInChI=1S/C26H20N6O4/c1-30-24-22(25(34)31(2)26(30)35)27-14-32(24)13-21(33)28-16-10-11-20-19(12-16)29-23(36-20)18-9-5-7-15-6-3-4-8-17(15)18/h3-12,14H,13H2,1-2H3,(H,28,33)
InChIKeyUNPSSGSTPFRYEI-UHFFFAOYSA-N
XLogP3.03
TPSA116.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.48
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

US11518767, Example 3
CID 142608609
N-[2-(1-naphthalenyl)-1,3-benzoxazol-5-yl]-1H-1,2,4-triazole-5-carboxamide
CID 2211247
N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide
CID 2954481
N'-methyl-N'-phenyl-N-(2-phenyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl)propane-1,3-diamine
CID 44386752
N-{3-[7-(1-Benzyl-hexahydro-pyrrolo[3,4-b]pyrrol-5-yl)-oxazolo[5,4-d]pyrimidin-2-yl]-phenyl}-2-phenyl-acetamide
CID 44386910
N-{3-[7-(1-Benzyl-hexahydro-pyrrolo[3,4-b]pyrrol-5-yl)-oxazolo[5,4-d]pyrimidin-2-yl]-phenyl}-benzamide
CID 44386956
N-[1-(cyclopropylmethyl)imidazo[4,5-c]pyridin-6-yl]-2-methyl-1,3-benzoxazol-5-amine
CID 162643718
N-[6-[4-amino-1-[(8-methyl-1-oxo-2-phenylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-yl]acetamide
CID 58009025
(2S,4R)-1-(2-(3-acetyl-5-(pyrimidin-5-ylamino)-1H-indol-1-yl)acetyl)-N-(5-(benzyloxy)pyridin-2-yl)-4-fluoropyrrolidine-2-carboxamide
CID 118322648
US9580432, Example 55
CID 118519818
2-(1-naphthyloxy)-N-(2-pyrimidin-2-yl-1,3-benzoxazol-5-yl)propanamide
CID 67473106
US9580432, Example 57
CID 121293531

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)acetamide?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)acetamide (CID 2211111) is 2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)acetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)acetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)acetamide is Cn1c(=O)c2ncn(CC(=O)Nc3ccc4oc(-c5cccc6ccccc56)nc4c3)c2n(C)c1=O.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)acetamide?
The InChIKey is UNPSSGSTPFRYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N6O4/c1-30-24-22(25(34)31(2)26(30)35)27-14-32(24)13-21(33)28-16-10-11-20-19(12-16)29-23(36-20)18-9-5-7-15-6-3-4-8-17(15)18/h3-12,14H,13H2,1-2H3,(H,28,33).
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)acetamide?
2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)acetamide has a molecular weight of 480.48 g/mol, XLogP of 3.03, 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-naphthalen-1-yl-1,3-benzoxazol-5-yl)acetamide is sourced from PubChem (CID 2211111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).