8-[(2-methoxy-4,6-dimethylphenyl)methyl]-4-[3-[3-(3H-pyrrol-2-yl)-1,2-oxazol-5-yl]propanoyl]pteridin-7-one

C26H24N6O4 — CID 58182559

IUPAC8-[(2-methoxy-4,6-dimethylphenyl)methyl]-4-[3-[3-(3H-pyrrol-2-yl)-1,2-oxazol-5-yl]propanoyl]pteridin-7-one
SMILESCOc1cc(C)cc(C)c1Cn1c(=O)cnc2c(C(=O)CCc3cc(C4=NC=CC4)no3)ncnc21
InChIInChI=1S/C26H24N6O4/c1-15-9-16(2)18(22(10-15)35-3)13-32-23(34)12-28-25-24(29-14-30-26(25)32)21(33)7-6-17-11-20(31-36-17)19-5-4-8-27-19/h4,8-12,14H,5-7,13H2,1-3H3
InChIKeyCAPVPYBWKYUWSF-UHFFFAOYSA-N
MW484.52 g/mol
LogP3.37
Rot. Bonds8

About 8-[(2-methoxy-4,6-dimethylphenyl)methyl]-4-[3-[3-(3H-pyrrol-2-yl)-1,2-oxazol-5-yl]propanoyl]pteridin-7-one

8-[(2-methoxy-4,6-dimethylphenyl)methyl]-4-[3-[3-(3H-pyrrol-2-yl)-1,2-oxazol-5-yl]propanoyl]pteridin-7-one (PubChem CID 58182559) has the molecular formula C26H24N6O4 and a molecular weight of 484.52 g/mol. Its IUPAC name is 8-[(2-methoxy-4,6-dimethylphenyl)methyl]-4-[3-[3-(3H-pyrrol-2-yl)-1,2-oxazol-5-yl]propanoyl]pteridin-7-one.

Molecular Properties

Compound Name8-[(2-methoxy-4,6-dimethylphenyl)methyl]-4-[3-[3-(3H-pyrrol-2-yl)-1,2-oxazol-5-yl]propanoyl]pteridin-7-one
PubChem CID58182559
Molecular FormulaC26H24N6O4
Molecular Weight484.52 g/mol
Exact Mass484.19
IUPAC Name8-[(2-methoxy-4,6-dimethylphenyl)methyl]-4-[3-[3-(3H-pyrrol-2-yl)-1,2-oxazol-5-yl]propanoyl]pteridin-7-one
SMILESCOc1cc(C)cc(C)c1Cn1c(=O)cnc2c(C(=O)CCc3cc(C4=NC=CC4)no3)ncnc21
InChIInChI=1S/C26H24N6O4/c1-15-9-16(2)18(22(10-15)35-3)13-32-23(34)12-28-25-24(29-14-30-26(25)32)21(33)7-6-17-11-20(31-36-17)19-5-4-8-27-19/h4,8-12,14H,5-7,13H2,1-3H3
InChIKeyCAPVPYBWKYUWSF-UHFFFAOYSA-N
XLogP3.37
TPSA125.36 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.52
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

(5-methoxy-4-methyl-2-pyrimidin-2-ylphenyl)-[(2S)-2-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 117871353
[(2S)-2-[3-(3-fluoro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(5-methoxy-4-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 117871712
8-[(2-methoxy-4,6-dimethylphenyl)methyl]-4-[(3S)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 58182525
(5-Methoxy-4-methyl-2-pyrimidin-2-ylphenyl)-[2-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 117871354
[2-[3-(3-Fluoro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(5-methoxy-4-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 117871714
5-Fluoro-4-(4-methoxyphenyl)-6-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]pyrimidine
CID 139027777
[4-(4-Methoxypyrimidin-2-yl)piperazin-1-yl]-[5-[2-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methanone
CID 155948628
2-(2,5-Dimethoxyphenyl)-1-[3-[5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 16670393
[5-[(2,5-Dimethylphenoxy)methyl]-1,2-oxazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 42287139
5-[(3-acetylphenoxy)methyl]-N-methyl-N-[1-(4-pyrimidinyl)ethyl]-3-isoxazolecarboxamide
CID 45199499
N-[[6-(dimethylamino)-2-pyridin-3-ylpyrimidin-4-yl]methyl]-5-(3-methoxyphenyl)-1,2-oxazole-3-carboxamide
CID 92606976
1-[3-[2-(Dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
CID 110266653

Frequently Asked Questions

What is the IUPAC name of 8-[(2-methoxy-4,6-dimethylphenyl)methyl]-4-[3-[3-(3H-pyrrol-2-yl)-1,2-oxazol-5-yl]propanoyl]pteridin-7-one?
The IUPAC name of 8-[(2-methoxy-4,6-dimethylphenyl)methyl]-4-[3-[3-(3H-pyrrol-2-yl)-1,2-oxazol-5-yl]propanoyl]pteridin-7-one (CID 58182559) is 8-[(2-methoxy-4,6-dimethylphenyl)methyl]-4-[3-[3-(3H-pyrrol-2-yl)-1,2-oxazol-5-yl]propanoyl]pteridin-7-one.
What is the SMILES notation for 8-[(2-methoxy-4,6-dimethylphenyl)methyl]-4-[3-[3-(3H-pyrrol-2-yl)-1,2-oxazol-5-yl]propanoyl]pteridin-7-one?
The canonical SMILES for 8-[(2-methoxy-4,6-dimethylphenyl)methyl]-4-[3-[3-(3H-pyrrol-2-yl)-1,2-oxazol-5-yl]propanoyl]pteridin-7-one is COc1cc(C)cc(C)c1Cn1c(=O)cnc2c(C(=O)CCc3cc(C4=NC=CC4)no3)ncnc21.
What is the InChIKey of 8-[(2-methoxy-4,6-dimethylphenyl)methyl]-4-[3-[3-(3H-pyrrol-2-yl)-1,2-oxazol-5-yl]propanoyl]pteridin-7-one?
The InChIKey is CAPVPYBWKYUWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O4/c1-15-9-16(2)18(22(10-15)35-3)13-32-23(34)12-28-25-24(29-14-30-26(25)32)21(33)7-6-17-11-20(31-36-17)19-5-4-8-27-19/h4,8-12,14H,5-7,13H2,1-3H3.
What are the key properties of 8-[(2-methoxy-4,6-dimethylphenyl)methyl]-4-[3-[3-(3H-pyrrol-2-yl)-1,2-oxazol-5-yl]propanoyl]pteridin-7-one?
8-[(2-methoxy-4,6-dimethylphenyl)methyl]-4-[3-[3-(3H-pyrrol-2-yl)-1,2-oxazol-5-yl]propanoyl]pteridin-7-one has a molecular weight of 484.52 g/mol, XLogP of 3.37, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-methoxy-4,6-dimethylphenyl)methyl]-4-[3-[3-(3H-pyrrol-2-yl)-1,2-oxazol-5-yl]propanoyl]pteridin-7-one is sourced from PubChem (CID 58182559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).