8-(cyclopentylamino)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione

C19H23N5O2 — CID 1089301

IUPAC8-(cyclopentylamino)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
SMILESCc1cccc(Cn2c(NC3CCCC3)nc3c2c(=O)[nH]c(=O)n3C)c1
InChIInChI=1S/C19H23N5O2/c1-12-6-5-7-13(10-12)11-24-15-16(23(2)19(26)22-17(15)25)21-18(24)20-14-8-3-4-9-14/h5-7,10,14H,3-4,8-9,11H2,1-2H3,(H,20,21)(H,22,25,26)
InChIKeyDIVKNNHLZCSINH-UHFFFAOYSA-N
MW353.43 g/mol
LogP2.13
Rot. Bonds4

About 8-(cyclopentylamino)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione

8-(cyclopentylamino)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione (PubChem CID 1089301) has the molecular formula C19H23N5O2 and a molecular weight of 353.43 g/mol. Its IUPAC name is 8-(cyclopentylamino)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name8-(cyclopentylamino)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
PubChem CID1089301
Molecular FormulaC19H23N5O2
Molecular Weight353.43 g/mol
Exact Mass353.19
IUPAC Name8-(cyclopentylamino)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
SMILESCc1cccc(Cn2c(NC3CCCC3)nc3c2c(=O)[nH]c(=O)n3C)c1
InChIInChI=1S/C19H23N5O2/c1-12-6-5-7-13(10-12)11-24-15-16(23(2)19(26)22-17(15)25)21-18(24)20-14-8-3-4-9-14/h5-7,10,14H,3-4,8-9,11H2,1-2H3,(H,20,21)(H,22,25,26)
InChIKeyDIVKNNHLZCSINH-UHFFFAOYSA-N
XLogP2.13
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(cyclopentylamino)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione?
The IUPAC name of 8-(cyclopentylamino)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione (CID 1089301) is 8-(cyclopentylamino)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione.
What is the SMILES notation for 8-(cyclopentylamino)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione?
The canonical SMILES for 8-(cyclopentylamino)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione is Cc1cccc(Cn2c(NC3CCCC3)nc3c2c(=O)[nH]c(=O)n3C)c1.
What is the InChIKey of 8-(cyclopentylamino)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione?
The InChIKey is DIVKNNHLZCSINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2/c1-12-6-5-7-13(10-12)11-24-15-16(23(2)19(26)22-17(15)25)21-18(24)20-14-8-3-4-9-14/h5-7,10,14H,3-4,8-9,11H2,1-2H3,(H,20,21)(H,22,25,26).
What are the key properties of 8-(cyclopentylamino)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione?
8-(cyclopentylamino)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione has a molecular weight of 353.43 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(cyclopentylamino)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 1089301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).