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

C18H22ClN5O2 — CID 987983

IUPAC8-[[(2R)-butan-2-yl]amino]-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCC[C@@H](C)Nc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1Cl
InChIInChI=1S/C18H22ClN5O2/c1-5-11(2)20-17-21-15-14(16(25)23(4)18(26)22(15)3)24(17)10-12-8-6-7-9-13(12)19/h6-9,11H,5,10H2,1-4H3,(H,20,21)/t11-/m1/s1
InChIKeyOWMCFMAZSOBKIE-LLVKDONJSA-N
MW375.86 g/mol
LogP2.35
Rot. Bonds5

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

8-[[(2R)-butan-2-yl]amino]-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 987983) has the molecular formula C18H22ClN5O2 and a molecular weight of 375.86 g/mol. Its IUPAC name is 8-[[(2R)-butan-2-yl]amino]-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[[(2R)-butan-2-yl]amino]-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
PubChem CID987983
Molecular FormulaC18H22ClN5O2
Molecular Weight375.86 g/mol
Exact Mass375.15
IUPAC Name8-[[(2R)-butan-2-yl]amino]-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCC[C@@H](C)Nc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1Cl
InChIInChI=1S/C18H22ClN5O2/c1-5-11(2)20-17-21-15-14(16(25)23(4)18(26)22(15)3)24(17)10-12-8-6-7-9-13(12)19/h6-9,11H,5,10H2,1-4H3,(H,20,21)/t11-/m1/s1
InChIKeyOWMCFMAZSOBKIE-LLVKDONJSA-N
XLogP2.35
TPSA73.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.86
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

8-[[(2S)-butan-2-yl]amino]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 980713
1-[(2-chlorophenyl)methyl]-8-[[(2R)-1-hydroxypropan-2-yl]amino]-3,7-dimethylpurine-2,6-dione
CID 7007672
7-[(2,6-dichlorophenyl)methyl]-8-(1-hydroxybutan-2-ylamino)-1,3-dimethylpurine-2,6-dione
CID 3544740
8-(butan-2-ylamino)-7-ethyl-1,3-dimethylpurine-2,6-dione
CID 16805287
8-[(2-chlorophenyl)methylamino]-7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 3588132
7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
CID 983096
7-[(2-chlorophenyl)methyl]-8-(2-hydroxypropylsulfanyl)-1,3-dimethylpurine-2,6-dione
CID 3775112
8-[[(2S)-butan-2-yl]amino]-1,3,7-trimethylpurine-2,6-dione
CID 40535568
7-[(2-chlorophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione
CID 1271697
8-(1,3-benzodioxol-5-ylmethylamino)-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 657745
8-[(2R)-but-3-en-2-yl]sulfanyl-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 6958535
7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-[(2-methylpiperidin-1-yl)methyl]purine-2,6-dione
CID 5160964

Frequently Asked Questions

What is the IUPAC name of 8-[[(2R)-butan-2-yl]amino]-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-[[(2R)-butan-2-yl]amino]-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (CID 987983) is 8-[[(2R)-butan-2-yl]amino]-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-[[(2R)-butan-2-yl]amino]-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-[[(2R)-butan-2-yl]amino]-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is CC[C@@H](C)Nc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1Cl.
What is the InChIKey of 8-[[(2R)-butan-2-yl]amino]-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is OWMCFMAZSOBKIE-LLVKDONJSA-N. The full InChI is InChI=1S/C18H22ClN5O2/c1-5-11(2)20-17-21-15-14(16(25)23(4)18(26)22(15)3)24(17)10-12-8-6-7-9-13(12)19/h6-9,11H,5,10H2,1-4H3,(H,20,21)/t11-/m1/s1.
What are the key properties of 8-[[(2R)-butan-2-yl]amino]-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
8-[[(2R)-butan-2-yl]amino]-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 375.86 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(2R)-butan-2-yl]amino]-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 987983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).