8-(2-hydroxyethylamino)-7-[(3-methoxyphenyl)methyl]-3-methyl-1-prop-2-ynylpurine-2,6-dione

C19H21N5O4 — CID 166527742

IUPAC8-(2-hydroxyethylamino)-7-[(3-methoxyphenyl)methyl]-3-methyl-1-prop-2-ynylpurine-2,6-dione
SMILESC#CCn1c(=O)c2c(nc(NCCO)n2Cc2cccc(OC)c2)n(C)c1=O
InChIInChI=1S/C19H21N5O4/c1-4-9-23-17(26)15-16(22(2)19(23)27)21-18(20-8-10-25)24(15)12-13-6-5-7-14(11-13)28-3/h1,5-7,11,25H,8-10,12H2,2-3H3,(H,20,21)
InChIKeyFFGYAZFDPNMDOW-UHFFFAOYSA-N
MW383.41 g/mol
LogP-0.01
Rot. Bonds7

About 8-(2-hydroxyethylamino)-7-[(3-methoxyphenyl)methyl]-3-methyl-1-prop-2-ynylpurine-2,6-dione

8-(2-hydroxyethylamino)-7-[(3-methoxyphenyl)methyl]-3-methyl-1-prop-2-ynylpurine-2,6-dione (PubChem CID 166527742) has the molecular formula C19H21N5O4 and a molecular weight of 383.41 g/mol. Its IUPAC name is 8-(2-hydroxyethylamino)-7-[(3-methoxyphenyl)methyl]-3-methyl-1-prop-2-ynylpurine-2,6-dione.

Molecular Properties

Compound Name8-(2-hydroxyethylamino)-7-[(3-methoxyphenyl)methyl]-3-methyl-1-prop-2-ynylpurine-2,6-dione
PubChem CID166527742
Molecular FormulaC19H21N5O4
Molecular Weight383.41 g/mol
Exact Mass383.16
IUPAC Name8-(2-hydroxyethylamino)-7-[(3-methoxyphenyl)methyl]-3-methyl-1-prop-2-ynylpurine-2,6-dione
SMILESC#CCn1c(=O)c2c(nc(NCCO)n2Cc2cccc(OC)c2)n(C)c1=O
InChIInChI=1S/C19H21N5O4/c1-4-9-23-17(26)15-16(22(2)19(23)27)21-18(20-8-10-25)24(15)12-13-6-5-7-14(11-13)28-3/h1,5-7,11,25H,8-10,12H2,2-3H3,(H,20,21)
InChIKeyFFGYAZFDPNMDOW-UHFFFAOYSA-N
XLogP-0.01
TPSA103.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

8-(2-hydroxyethylamino)-7-[(3-methoxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methylpurine-2,6-dione
CID 166527754
8-(2-hydroxyethylamino)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 2962705
8-(benzylamino)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 4034820
8-[[(2S)-2-hydroxypropyl]amino]-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 7335873
7-[(3-bromophenyl)methyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione
CID 2969988
1-[(3,4-dichlorophenyl)methyl]-8-(3-hydroxypropylamino)-7-(methoxymethyl)-3-methylpurine-2,6-dione
CID 129249677
8-(1,3-benzodioxol-5-ylmethylamino)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 3743959
2-[8-[2-(3-methoxyphenyl)ethynyl]-3-methyl-2,6-dioxo-1-prop-2-ynylpurin-7-yl]acetonitrile
CID 25060615
8-(2-aminoethylamino)-1,7-dibenzyl-3-methylpurine-2,6-dione
CID 5037021
8-(2-aminoethylamino)-7-[(2-iodophenyl)methyl]-3-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione
CID 162550300
8-(3-hydroxypropylamino)-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 4554413
8-(2-aminoethylamino)-7-[(3-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 3581877

Frequently Asked Questions

What is the IUPAC name of 8-(2-hydroxyethylamino)-7-[(3-methoxyphenyl)methyl]-3-methyl-1-prop-2-ynylpurine-2,6-dione?
The IUPAC name of 8-(2-hydroxyethylamino)-7-[(3-methoxyphenyl)methyl]-3-methyl-1-prop-2-ynylpurine-2,6-dione (CID 166527742) is 8-(2-hydroxyethylamino)-7-[(3-methoxyphenyl)methyl]-3-methyl-1-prop-2-ynylpurine-2,6-dione.
What is the SMILES notation for 8-(2-hydroxyethylamino)-7-[(3-methoxyphenyl)methyl]-3-methyl-1-prop-2-ynylpurine-2,6-dione?
The canonical SMILES for 8-(2-hydroxyethylamino)-7-[(3-methoxyphenyl)methyl]-3-methyl-1-prop-2-ynylpurine-2,6-dione is C#CCn1c(=O)c2c(nc(NCCO)n2Cc2cccc(OC)c2)n(C)c1=O.
What is the InChIKey of 8-(2-hydroxyethylamino)-7-[(3-methoxyphenyl)methyl]-3-methyl-1-prop-2-ynylpurine-2,6-dione?
The InChIKey is FFGYAZFDPNMDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O4/c1-4-9-23-17(26)15-16(22(2)19(23)27)21-18(20-8-10-25)24(15)12-13-6-5-7-14(11-13)28-3/h1,5-7,11,25H,8-10,12H2,2-3H3,(H,20,21).
What are the key properties of 8-(2-hydroxyethylamino)-7-[(3-methoxyphenyl)methyl]-3-methyl-1-prop-2-ynylpurine-2,6-dione?
8-(2-hydroxyethylamino)-7-[(3-methoxyphenyl)methyl]-3-methyl-1-prop-2-ynylpurine-2,6-dione has a molecular weight of 383.41 g/mol, XLogP of -0.01, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-hydroxyethylamino)-7-[(3-methoxyphenyl)methyl]-3-methyl-1-prop-2-ynylpurine-2,6-dione is sourced from PubChem (CID 166527742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).