7-[(2-chloro-5-methoxyphenyl)methyl]-8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione

C18H22ClN5O4 — CID 7006946

IUPAC7-[(2-chloro-5-methoxyphenyl)methyl]-8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione
SMILESCOc1ccc(Cl)c(Cn2c(NC[C@@H](C)O)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C18H22ClN5O4/c1-10(25)8-20-17-21-15-14(16(26)23(3)18(27)22(15)2)24(17)9-11-7-12(28-4)5-6-13(11)19/h5-7,10,25H,8-9H2,1-4H3,(H,20,21)/t10-/m1/s1
InChIKeyYJXCHOQPWWIXEP-SNVBAGLBSA-N
MW407.86 g/mol
LogP0.94
Rot. Bonds6

About 7-[(2-chloro-5-methoxyphenyl)methyl]-8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione

7-[(2-chloro-5-methoxyphenyl)methyl]-8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione (PubChem CID 7006946) has the molecular formula C18H22ClN5O4 and a molecular weight of 407.86 g/mol. Its IUPAC name is 7-[(2-chloro-5-methoxyphenyl)methyl]-8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(2-chloro-5-methoxyphenyl)methyl]-8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione
PubChem CID7006946
Molecular FormulaC18H22ClN5O4
Molecular Weight407.86 g/mol
Exact Mass407.14
IUPAC Name7-[(2-chloro-5-methoxyphenyl)methyl]-8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione
SMILESCOc1ccc(Cl)c(Cn2c(NC[C@@H](C)O)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C18H22ClN5O4/c1-10(25)8-20-17-21-15-14(16(26)23(3)18(27)22(15)2)24(17)9-11-7-12(28-4)5-6-13(11)19/h5-7,10,25H,8-9H2,1-4H3,(H,20,21)/t10-/m1/s1
InChIKeyYJXCHOQPWWIXEP-SNVBAGLBSA-N
XLogP0.94
TPSA103.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.86
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 7-[(2-chloro-5-methoxyphenyl)methyl]-8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione with MolForge

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Related Compounds

7-[(2-chloro-5-methoxyphenyl)methyl]-8-(hexylamino)-1,3-dimethylpurine-2,6-dione
CID 4007494
8-[[(2S)-2-hydroxypropyl]amino]-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 7335873
7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione
CID 41475913
7-[(3-fluorophenyl)methyl]-8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione
CID 1206787
1,7-dibenzyl-8-[[(2R)-2-hydroxypropyl]amino]-3-methylpurine-2,6-dione
CID 7007269
7-[(2-chloro-5-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 736493
8-(2-hydroxyethylamino)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 2962705
7-[(2-chlorophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione
CID 1271697
7-[(2,5-dichlorophenyl)methyl]-1,3-dimethyl-8-(4-phenylbutylamino)purine-2,6-dione
CID 71029597
8-[(3-amino-2-hydroxypropyl)amino]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 5034258
7-[(2R)-2-hydroxy-3-phenoxypropyl]-8-[[(2S)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione
CID 40692720
8-(benzylamino)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 4034820

Frequently Asked Questions

What is the IUPAC name of 7-[(2-chloro-5-methoxyphenyl)methyl]-8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(2-chloro-5-methoxyphenyl)methyl]-8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione (CID 7006946) is 7-[(2-chloro-5-methoxyphenyl)methyl]-8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(2-chloro-5-methoxyphenyl)methyl]-8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(2-chloro-5-methoxyphenyl)methyl]-8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione is COc1ccc(Cl)c(Cn2c(NC[C@@H](C)O)nc3c2c(=O)n(C)c(=O)n3C)c1.
What is the InChIKey of 7-[(2-chloro-5-methoxyphenyl)methyl]-8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione?
The InChIKey is YJXCHOQPWWIXEP-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H22ClN5O4/c1-10(25)8-20-17-21-15-14(16(26)23(3)18(27)22(15)2)24(17)9-11-7-12(28-4)5-6-13(11)19/h5-7,10,25H,8-9H2,1-4H3,(H,20,21)/t10-/m1/s1.
What are the key properties of 7-[(2-chloro-5-methoxyphenyl)methyl]-8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione?
7-[(2-chloro-5-methoxyphenyl)methyl]-8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione has a molecular weight of 407.86 g/mol, XLogP of 0.94, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chloro-5-methoxyphenyl)methyl]-8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 7006946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).