7-[(4-chlorophenyl)methyl]-8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione

C27H30ClN5O4 — CID 149164903

IUPAC7-[(4-chlorophenyl)methyl]-8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione
SMILESCCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(OC3CCC3)nc1C)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C27H30ClN5O4/c1-3-31-25-23(26(35)32(27(31)36)14-5-15-34)33(16-18-8-10-19(28)11-9-18)24(30-25)21-12-13-22(29-17(21)2)37-20-6-4-7-20/h8-13,20,34H,3-7,14-16H2,1-2H3
InChIKeyWXXOUWQXMQMOOX-UHFFFAOYSA-N
MW524.02 g/mol
LogP3.77
Rot. Bonds9

About 7-[(4-chlorophenyl)methyl]-8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione

7-[(4-chlorophenyl)methyl]-8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione (PubChem CID 149164903) has the molecular formula C27H30ClN5O4 and a molecular weight of 524.02 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione
PubChem CID149164903
Molecular FormulaC27H30ClN5O4
Molecular Weight524.02 g/mol
Exact Mass523.20
IUPAC Name7-[(4-chlorophenyl)methyl]-8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione
SMILESCCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(OC3CCC3)nc1C)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C27H30ClN5O4/c1-3-31-25-23(26(35)32(27(31)36)14-5-15-34)33(16-18-8-10-19(28)11-9-18)24(30-25)21-12-13-22(29-17(21)2)37-20-6-4-7-20/h8-13,20,34H,3-7,14-16H2,1-2H3
InChIKeyWXXOUWQXMQMOOX-UHFFFAOYSA-N
XLogP3.77
TPSA104.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.02
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione (CID 149164903) is 7-[(4-chlorophenyl)methyl]-8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione is CCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(OC3CCC3)nc1C)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione?
The InChIKey is WXXOUWQXMQMOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN5O4/c1-3-31-25-23(26(35)32(27(31)36)14-5-15-34)33(16-18-8-10-19(28)11-9-18)24(30-25)21-12-13-22(29-17(21)2)37-20-6-4-7-20/h8-13,20,34H,3-7,14-16H2,1-2H3.
What are the key properties of 7-[(4-chlorophenyl)methyl]-8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione?
7-[(4-chlorophenyl)methyl]-8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione has a molecular weight of 524.02 g/mol, XLogP of 3.77, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione is sourced from PubChem (CID 149164903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).