8-(cyclopentylamino)-1,3-diethyl-7-[(4-methoxyphenyl)methyl]purine-2,6-dione

C22H29N5O3 — CID 11502459

IUPAC8-(cyclopentylamino)-1,3-diethyl-7-[(4-methoxyphenyl)methyl]purine-2,6-dione
SMILESCCn1c(=O)c2c(nc(NC3CCCC3)n2Cc2ccc(OC)cc2)n(CC)c1=O
InChIInChI=1S/C22H29N5O3/c1-4-25-19-18(20(28)26(5-2)22(25)29)27(14-15-10-12-17(30-3)13-11-15)21(24-19)23-16-8-6-7-9-16/h10-13,16H,4-9,14H2,1-3H3,(H,23,24)
InChIKeyZVALTCNELQTAHR-UHFFFAOYSA-N
MW411.51 g/mol
LogP2.81
Rot. Bonds7

About 8-(cyclopentylamino)-1,3-diethyl-7-[(4-methoxyphenyl)methyl]purine-2,6-dione

8-(cyclopentylamino)-1,3-diethyl-7-[(4-methoxyphenyl)methyl]purine-2,6-dione (PubChem CID 11502459) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is 8-(cyclopentylamino)-1,3-diethyl-7-[(4-methoxyphenyl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name8-(cyclopentylamino)-1,3-diethyl-7-[(4-methoxyphenyl)methyl]purine-2,6-dione
PubChem CID11502459
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC Name8-(cyclopentylamino)-1,3-diethyl-7-[(4-methoxyphenyl)methyl]purine-2,6-dione
SMILESCCn1c(=O)c2c(nc(NC3CCCC3)n2Cc2ccc(OC)cc2)n(CC)c1=O
InChIInChI=1S/C22H29N5O3/c1-4-25-19-18(20(28)26(5-2)22(25)29)27(14-15-10-12-17(30-3)13-11-15)21(24-19)23-16-8-6-7-9-16/h10-13,16H,4-9,14H2,1-3H3,(H,23,24)
InChIKeyZVALTCNELQTAHR-UHFFFAOYSA-N
XLogP2.81
TPSA83.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-(cyclopentylamino)-1,3-diethyl-7-[(4-methoxyphenyl)methyl]purine-2,6-dione?
The IUPAC name of 8-(cyclopentylamino)-1,3-diethyl-7-[(4-methoxyphenyl)methyl]purine-2,6-dione (CID 11502459) is 8-(cyclopentylamino)-1,3-diethyl-7-[(4-methoxyphenyl)methyl]purine-2,6-dione.
What is the SMILES notation for 8-(cyclopentylamino)-1,3-diethyl-7-[(4-methoxyphenyl)methyl]purine-2,6-dione?
The canonical SMILES for 8-(cyclopentylamino)-1,3-diethyl-7-[(4-methoxyphenyl)methyl]purine-2,6-dione is CCn1c(=O)c2c(nc(NC3CCCC3)n2Cc2ccc(OC)cc2)n(CC)c1=O.
What is the InChIKey of 8-(cyclopentylamino)-1,3-diethyl-7-[(4-methoxyphenyl)methyl]purine-2,6-dione?
The InChIKey is ZVALTCNELQTAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-4-25-19-18(20(28)26(5-2)22(25)29)27(14-15-10-12-17(30-3)13-11-15)21(24-19)23-16-8-6-7-9-16/h10-13,16H,4-9,14H2,1-3H3,(H,23,24).
What are the key properties of 8-(cyclopentylamino)-1,3-diethyl-7-[(4-methoxyphenyl)methyl]purine-2,6-dione?
8-(cyclopentylamino)-1,3-diethyl-7-[(4-methoxyphenyl)methyl]purine-2,6-dione has a molecular weight of 411.51 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(cyclopentylamino)-1,3-diethyl-7-[(4-methoxyphenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 11502459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).