8-[(3-amino-2-hydroxypropyl)amino]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione

C17H21ClN6O3 — CID 5034258

IUPAC8-[(3-amino-2-hydroxypropyl)amino]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(NCC(O)CN)n2Cc2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C17H21ClN6O3/c1-22-14-13(15(26)23(2)17(22)27)24(9-10-3-5-11(18)6-4-10)16(21-14)20-8-12(25)7-19/h3-6,12,25H,7-9,19H2,1-2H3,(H,20,21)
InChIKeyGIJUSUYUPKCOOQ-UHFFFAOYSA-N
MW392.85 g/mol
LogP-0.13
Rot. Bonds6

About 8-[(3-amino-2-hydroxypropyl)amino]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione

8-[(3-amino-2-hydroxypropyl)amino]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 5034258) has the molecular formula C17H21ClN6O3 and a molecular weight of 392.85 g/mol. Its IUPAC name is 8-[(3-amino-2-hydroxypropyl)amino]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(3-amino-2-hydroxypropyl)amino]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
PubChem CID5034258
Molecular FormulaC17H21ClN6O3
Molecular Weight392.85 g/mol
Exact Mass392.14
IUPAC Name8-[(3-amino-2-hydroxypropyl)amino]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(NCC(O)CN)n2Cc2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C17H21ClN6O3/c1-22-14-13(15(26)23(2)17(22)27)24(9-10-3-5-11(18)6-4-10)16(21-14)20-8-12(25)7-19/h3-6,12,25H,7-9,19H2,1-2H3,(H,20,21)
InChIKeyGIJUSUYUPKCOOQ-UHFFFAOYSA-N
XLogP-0.13
TPSA120.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.85
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 8-[(3-amino-2-hydroxypropyl)amino]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione with MolForge

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Related Compounds

8-[(4-chlorophenyl)methylamino]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 4874740
2-[[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethylazanium
CID 7005213
8-(butylamino)-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 3657906
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(prop-2-enylamino)purine-2,6-dione
CID 3149621
1-[(4-chlorophenyl)methyl]-8-[[(2R)-2-hydroxypropyl]amino]-3,7-dimethylpurine-2,6-dione
CID 1107323
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(pentylamino)purine-2,6-dione
CID 3747505
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione
CID 1107290
8-[2-(4-chlorophenyl)ethylamino]-7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 171363049
4-[2-[[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]benzenesulfonamide
CID 4874759
7-[(4-fluorophenyl)methyl]-8-[(2-hydroxy-2-phenylethyl)amino]-1,3-dimethylpurine-2,6-dione
CID 2962702
1,7-dibenzyl-8-[[(2R)-2-hydroxypropyl]amino]-3-methylpurine-2,6-dione
CID 7007269
7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione
CID 41475913

Frequently Asked Questions

What is the IUPAC name of 8-[(3-amino-2-hydroxypropyl)amino]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-[(3-amino-2-hydroxypropyl)amino]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (CID 5034258) is 8-[(3-amino-2-hydroxypropyl)amino]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-[(3-amino-2-hydroxypropyl)amino]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-[(3-amino-2-hydroxypropyl)amino]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(NCC(O)CN)n2Cc2ccc(Cl)cc2)n(C)c1=O.
What is the InChIKey of 8-[(3-amino-2-hydroxypropyl)amino]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is GIJUSUYUPKCOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN6O3/c1-22-14-13(15(26)23(2)17(22)27)24(9-10-3-5-11(18)6-4-10)16(21-14)20-8-12(25)7-19/h3-6,12,25H,7-9,19H2,1-2H3,(H,20,21).
What are the key properties of 8-[(3-amino-2-hydroxypropyl)amino]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
8-[(3-amino-2-hydroxypropyl)amino]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 392.85 g/mol, XLogP of -0.13, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3-amino-2-hydroxypropyl)amino]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 5034258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).