8-[6-(cyclopentylamino)-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione

C21H28N6O2 — CID 67054307

IUPAC8-[6-(cyclopentylamino)-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(NC4CCCC4)nc3)nc2n(CCC)c1=O
InChIInChI=1S/C21H28N6O2/c1-3-11-26-19-17(20(28)27(12-4-2)21(26)29)24-18(25-19)14-9-10-16(22-13-14)23-15-7-5-6-8-15/h9-10,13,15H,3-8,11-12H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyOFMGPQKZHNIOPM-UHFFFAOYSA-N
MW396.50 g/mol
LogP3.12
Rot. Bonds7

About 8-[6-(cyclopentylamino)-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione

8-[6-(cyclopentylamino)-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione (PubChem CID 67054307) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is 8-[6-(cyclopentylamino)-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[6-(cyclopentylamino)-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione
PubChem CID67054307
Molecular FormulaC21H28N6O2
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC Name8-[6-(cyclopentylamino)-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(NC4CCCC4)nc3)nc2n(CCC)c1=O
InChIInChI=1S/C21H28N6O2/c1-3-11-26-19-17(20(28)27(12-4-2)21(26)29)24-18(25-19)14-9-10-16(22-13-14)23-15-7-5-6-8-15/h9-10,13,15H,3-8,11-12H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyOFMGPQKZHNIOPM-UHFFFAOYSA-N
XLogP3.12
TPSA97.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[6-(cyclopentylamino)-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione?
The IUPAC name of 8-[6-(cyclopentylamino)-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione (CID 67054307) is 8-[6-(cyclopentylamino)-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[6-(cyclopentylamino)-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[6-(cyclopentylamino)-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(-c3ccc(NC4CCCC4)nc3)nc2n(CCC)c1=O.
What is the InChIKey of 8-[6-(cyclopentylamino)-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione?
The InChIKey is OFMGPQKZHNIOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2/c1-3-11-26-19-17(20(28)27(12-4-2)21(26)29)24-18(25-19)14-9-10-16(22-13-14)23-15-7-5-6-8-15/h9-10,13,15H,3-8,11-12H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 8-[6-(cyclopentylamino)-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione?
8-[6-(cyclopentylamino)-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione has a molecular weight of 396.50 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[6-(cyclopentylamino)-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione is sourced from PubChem (CID 67054307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).