8-[cyclopropyl-(4-fluorophenyl)methyl]-1,3-dipropyl-7H-purine-2,6-dione

C21H25FN4O2 — CID 15010011

IUPAC8-[cyclopropyl-(4-fluorophenyl)methyl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(C(c3ccc(F)cc3)C3CC3)nc2n(CCC)c1=O
InChIInChI=1S/C21H25FN4O2/c1-3-11-25-19-17(20(27)26(12-4-2)21(25)28)23-18(24-19)16(13-5-6-13)14-7-9-15(22)10-8-14/h7-10,13,16H,3-6,11-12H2,1-2H3,(H,23,24)
InChIKeyGDGUEXHQRZLZNJ-UHFFFAOYSA-N
MW384.46 g/mol
LogP3.39
Rot. Bonds7

About 8-[cyclopropyl-(4-fluorophenyl)methyl]-1,3-dipropyl-7H-purine-2,6-dione

8-[cyclopropyl-(4-fluorophenyl)methyl]-1,3-dipropyl-7H-purine-2,6-dione (PubChem CID 15010011) has the molecular formula C21H25FN4O2 and a molecular weight of 384.46 g/mol. Its IUPAC name is 8-[cyclopropyl-(4-fluorophenyl)methyl]-1,3-dipropyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[cyclopropyl-(4-fluorophenyl)methyl]-1,3-dipropyl-7H-purine-2,6-dione
PubChem CID15010011
Molecular FormulaC21H25FN4O2
Molecular Weight384.46 g/mol
Exact Mass384.20
IUPAC Name8-[cyclopropyl-(4-fluorophenyl)methyl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(C(c3ccc(F)cc3)C3CC3)nc2n(CCC)c1=O
InChIInChI=1S/C21H25FN4O2/c1-3-11-25-19-17(20(27)26(12-4-2)21(25)28)23-18(24-19)16(13-5-6-13)14-7-9-15(22)10-8-14/h7-10,13,16H,3-6,11-12H2,1-2H3,(H,23,24)
InChIKeyGDGUEXHQRZLZNJ-UHFFFAOYSA-N
XLogP3.39
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[cyclopropyl-(4-fluorophenyl)methyl]-1,3-dipropyl-7H-purine-2,6-dione?
The IUPAC name of 8-[cyclopropyl-(4-fluorophenyl)methyl]-1,3-dipropyl-7H-purine-2,6-dione (CID 15010011) is 8-[cyclopropyl-(4-fluorophenyl)methyl]-1,3-dipropyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[cyclopropyl-(4-fluorophenyl)methyl]-1,3-dipropyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[cyclopropyl-(4-fluorophenyl)methyl]-1,3-dipropyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(C(c3ccc(F)cc3)C3CC3)nc2n(CCC)c1=O.
What is the InChIKey of 8-[cyclopropyl-(4-fluorophenyl)methyl]-1,3-dipropyl-7H-purine-2,6-dione?
The InChIKey is GDGUEXHQRZLZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O2/c1-3-11-25-19-17(20(27)26(12-4-2)21(25)28)23-18(24-19)16(13-5-6-13)14-7-9-15(22)10-8-14/h7-10,13,16H,3-6,11-12H2,1-2H3,(H,23,24).
What are the key properties of 8-[cyclopropyl-(4-fluorophenyl)methyl]-1,3-dipropyl-7H-purine-2,6-dione?
8-[cyclopropyl-(4-fluorophenyl)methyl]-1,3-dipropyl-7H-purine-2,6-dione has a molecular weight of 384.46 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[cyclopropyl-(4-fluorophenyl)methyl]-1,3-dipropyl-7H-purine-2,6-dione is sourced from PubChem (CID 15010011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).