7-[2-hydroxy-3-(naphthalen-1-ylamino)propyl]-1,3-dimethylpurine-2,6-dione

C20H21N5O3 — CID 23964093

IUPAC7-[2-hydroxy-3-(naphthalen-1-ylamino)propyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CC(O)CNc2cccc3ccccc23)n(C)c1=O
InChIInChI=1S/C20H21N5O3/c1-23-18-17(19(27)24(2)20(23)28)25(12-22-18)11-14(26)10-21-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,21,26H,10-11H2,1-2H3
InChIKeyKGROKNDAPIAAKC-UHFFFAOYSA-N
MW379.42 g/mol
LogP1.06
Rot. Bonds5

About 7-[2-hydroxy-3-(naphthalen-1-ylamino)propyl]-1,3-dimethylpurine-2,6-dione

7-[2-hydroxy-3-(naphthalen-1-ylamino)propyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 23964093) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is 7-[2-hydroxy-3-(naphthalen-1-ylamino)propyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[2-hydroxy-3-(naphthalen-1-ylamino)propyl]-1,3-dimethylpurine-2,6-dione
PubChem CID23964093
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC Name7-[2-hydroxy-3-(naphthalen-1-ylamino)propyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CC(O)CNc2cccc3ccccc23)n(C)c1=O
InChIInChI=1S/C20H21N5O3/c1-23-18-17(19(27)24(2)20(23)28)25(12-22-18)11-14(26)10-21-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,21,26H,10-11H2,1-2H3
InChIKeyKGROKNDAPIAAKC-UHFFFAOYSA-N
XLogP1.06
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

7-[(2R)-3-(3-chloroanilino)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 1084991
7-[3-(3,4-dimethylanilino)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 3439981
N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]formamide
CID 602117
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-naphthalen-1-ylbutanamide
CID 26087298
7-[(2R)-2-hydroxy-3-[(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)amino]propyl]-1,3-dimethylpurine-2,6-dione
CID 6924207
7-(2-hydroxy-3-naphthalen-2-yloxypropyl)-1,3-dimethylpurine-2,6-dione
CID 51312655
7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethylpurine-2,6-dione
CID 6924084
7-[3-(4,5-diphenylimidazol-1-yl)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 3435586
7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione;1,3,7-trimethylpurine-2,6-dione
CID 69348830
7-[2-hydroxy-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propyl]-1,3-dimethylpurine-2,6-dione
CID 2950789
7-[3-[2-(3,4-dihydroxyphenyl)ethylamino]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 110181356
7-(3-chloro-3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione
CID 70482858

Frequently Asked Questions

What is the IUPAC name of 7-[2-hydroxy-3-(naphthalen-1-ylamino)propyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[2-hydroxy-3-(naphthalen-1-ylamino)propyl]-1,3-dimethylpurine-2,6-dione (CID 23964093) is 7-[2-hydroxy-3-(naphthalen-1-ylamino)propyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[2-hydroxy-3-(naphthalen-1-ylamino)propyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[2-hydroxy-3-(naphthalen-1-ylamino)propyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(ncn2CC(O)CNc2cccc3ccccc23)n(C)c1=O.
What is the InChIKey of 7-[2-hydroxy-3-(naphthalen-1-ylamino)propyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is KGROKNDAPIAAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3/c1-23-18-17(19(27)24(2)20(23)28)25(12-22-18)11-14(26)10-21-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,21,26H,10-11H2,1-2H3.
What are the key properties of 7-[2-hydroxy-3-(naphthalen-1-ylamino)propyl]-1,3-dimethylpurine-2,6-dione?
7-[2-hydroxy-3-(naphthalen-1-ylamino)propyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 379.42 g/mol, XLogP of 1.06, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-hydroxy-3-(naphthalen-1-ylamino)propyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 23964093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).