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

C17H20ClN5O3 — CID 1107323

IUPAC1-[(4-chlorophenyl)methyl]-8-[[(2R)-2-hydroxypropyl]amino]-3,7-dimethylpurine-2,6-dione
SMILESC[C@@H](O)CNc1nc2c(c(=O)n(Cc3ccc(Cl)cc3)c(=O)n2C)n1C
InChIInChI=1S/C17H20ClN5O3/c1-10(24)8-19-16-20-14-13(21(16)2)15(25)23(17(26)22(14)3)9-11-4-6-12(18)7-5-11/h4-7,10,24H,8-9H2,1-3H3,(H,19,20)/t10-/m1/s1
InChIKeyHKYIKKDBUBUYLK-SNVBAGLBSA-N
MW377.83 g/mol
LogP0.93
Rot. Bonds5

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

1-[(4-chlorophenyl)methyl]-8-[[(2R)-2-hydroxypropyl]amino]-3,7-dimethylpurine-2,6-dione (PubChem CID 1107323) has the molecular formula C17H20ClN5O3 and a molecular weight of 377.83 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-8-[[(2R)-2-hydroxypropyl]amino]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-8-[[(2R)-2-hydroxypropyl]amino]-3,7-dimethylpurine-2,6-dione
PubChem CID1107323
Molecular FormulaC17H20ClN5O3
Molecular Weight377.83 g/mol
Exact Mass377.13
IUPAC Name1-[(4-chlorophenyl)methyl]-8-[[(2R)-2-hydroxypropyl]amino]-3,7-dimethylpurine-2,6-dione
SMILESC[C@@H](O)CNc1nc2c(c(=O)n(Cc3ccc(Cl)cc3)c(=O)n2C)n1C
InChIInChI=1S/C17H20ClN5O3/c1-10(24)8-19-16-20-14-13(21(16)2)15(25)23(17(26)22(14)3)9-11-4-6-12(18)7-5-11/h4-7,10,24H,8-9H2,1-3H3,(H,19,20)/t10-/m1/s1
InChIKeyHKYIKKDBUBUYLK-SNVBAGLBSA-N
XLogP0.93
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.83
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

1-[(3,4-difluorophenyl)methyl]-8-[[(2S)-2-hydroxypropyl]amino]-3,7-dimethylpurine-2,6-dione
CID 129250003
1,7-dibenzyl-8-[[(2R)-2-hydroxypropyl]amino]-3-methylpurine-2,6-dione
CID 7007269
1-[(4-chlorophenyl)methyl]-8-[2-(ethylamino)ethylamino]-3,7-dimethylpurine-2,6-dione
CID 3839447
1-[(4-chlorophenyl)methyl]-8-[(4-methoxyphenyl)methylamino]-3,7-dimethylpurine-2,6-dione
CID 662386
8-[(4-chlorophenyl)methylamino]-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione
CID 3779306
8-[(3-amino-2-hydroxypropyl)amino]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 5034258
3,7-dimethyl-1-[(4-methylphenyl)methyl]-8-(propylamino)purine-2,6-dione
CID 18593301
1-[(3,4-difluorophenyl)methyl]-8-(3-hydroxypropylamino)-3,7-dimethylpurine-2,6-dione
CID 129250720
7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione
CID 41475913
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(pentylamino)purine-2,6-dione
CID 3747505
1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-[3-(methylamino)propylamino]purine-2,6-dione
CID 3692949
8-[(4-chlorophenyl)methylamino]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 4874740

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-8-[[(2R)-2-hydroxypropyl]amino]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-8-[[(2R)-2-hydroxypropyl]amino]-3,7-dimethylpurine-2,6-dione (CID 1107323) is 1-[(4-chlorophenyl)methyl]-8-[[(2R)-2-hydroxypropyl]amino]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-8-[[(2R)-2-hydroxypropyl]amino]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-8-[[(2R)-2-hydroxypropyl]amino]-3,7-dimethylpurine-2,6-dione is C[C@@H](O)CNc1nc2c(c(=O)n(Cc3ccc(Cl)cc3)c(=O)n2C)n1C.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-8-[[(2R)-2-hydroxypropyl]amino]-3,7-dimethylpurine-2,6-dione?
The InChIKey is HKYIKKDBUBUYLK-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H20ClN5O3/c1-10(24)8-19-16-20-14-13(21(16)2)15(25)23(17(26)22(14)3)9-11-4-6-12(18)7-5-11/h4-7,10,24H,8-9H2,1-3H3,(H,19,20)/t10-/m1/s1.
What are the key properties of 1-[(4-chlorophenyl)methyl]-8-[[(2R)-2-hydroxypropyl]amino]-3,7-dimethylpurine-2,6-dione?
1-[(4-chlorophenyl)methyl]-8-[[(2R)-2-hydroxypropyl]amino]-3,7-dimethylpurine-2,6-dione has a molecular weight of 377.83 g/mol, XLogP of 0.93, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-8-[[(2R)-2-hydroxypropyl]amino]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 1107323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).