8-[benzyl(2-hydroxyethyl)amino]-7-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione

C22H22ClN5O3 — CID 660381

IUPAC8-[benzyl(2-hydroxyethyl)amino]-7-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N(CCO)Cc1ccccc1)n2Cc1ccccc1Cl
InChIInChI=1S/C22H22ClN5O3/c1-26-19-18(20(30)25-22(26)31)28(14-16-9-5-6-10-17(16)23)21(24-19)27(11-12-29)13-15-7-3-2-4-8-15/h2-10,29H,11-14H2,1H3,(H,25,30,31)
InChIKeyDGIBAOPEFYCOGN-UHFFFAOYSA-N
MW439.90 g/mol
LogP2.12
Rot. Bonds7

About 8-[benzyl(2-hydroxyethyl)amino]-7-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione

8-[benzyl(2-hydroxyethyl)amino]-7-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione (PubChem CID 660381) has the molecular formula C22H22ClN5O3 and a molecular weight of 439.90 g/mol. Its IUPAC name is 8-[benzyl(2-hydroxyethyl)amino]-7-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-[benzyl(2-hydroxyethyl)amino]-7-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione
PubChem CID660381
Molecular FormulaC22H22ClN5O3
Molecular Weight439.90 g/mol
Exact Mass439.14
IUPAC Name8-[benzyl(2-hydroxyethyl)amino]-7-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N(CCO)Cc1ccccc1)n2Cc1ccccc1Cl
InChIInChI=1S/C22H22ClN5O3/c1-26-19-18(20(30)25-22(26)31)28(14-16-9-5-6-10-17(16)23)21(24-19)27(11-12-29)13-15-7-3-2-4-8-15/h2-10,29H,11-14H2,1H3,(H,25,30,31)
InChIKeyDGIBAOPEFYCOGN-UHFFFAOYSA-N
XLogP2.12
TPSA96.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.90
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[benzyl(2-hydroxyethyl)amino]-7-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione?
The IUPAC name of 8-[benzyl(2-hydroxyethyl)amino]-7-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione (CID 660381) is 8-[benzyl(2-hydroxyethyl)amino]-7-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-[benzyl(2-hydroxyethyl)amino]-7-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 8-[benzyl(2-hydroxyethyl)amino]-7-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(N(CCO)Cc1ccccc1)n2Cc1ccccc1Cl.
What is the InChIKey of 8-[benzyl(2-hydroxyethyl)amino]-7-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione?
The InChIKey is DGIBAOPEFYCOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O3/c1-26-19-18(20(30)25-22(26)31)28(14-16-9-5-6-10-17(16)23)21(24-19)27(11-12-29)13-15-7-3-2-4-8-15/h2-10,29H,11-14H2,1H3,(H,25,30,31).
What are the key properties of 8-[benzyl(2-hydroxyethyl)amino]-7-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione?
8-[benzyl(2-hydroxyethyl)amino]-7-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione has a molecular weight of 439.90 g/mol, XLogP of 2.12, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[benzyl(2-hydroxyethyl)amino]-7-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 660381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).