1-[3-[cyclopropyl-[(2-fluorophenyl)methyl]amino]propyl]-3,7-dimethylpurine-2,6-dione

C20H24FN5O2 — CID 86911669

IUPAC1-[3-[cyclopropyl-[(2-fluorophenyl)methyl]amino]propyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1cnc2c1c(=O)n(CCCN(Cc1ccccc1F)C1CC1)c(=O)n2C
InChIInChI=1S/C20H24FN5O2/c1-23-13-22-18-17(23)19(27)26(20(28)24(18)2)11-5-10-25(15-8-9-15)12-14-6-3-4-7-16(14)21/h3-4,6-7,13,15H,5,8-12H2,1-2H3
InChIKeyOMNUHKGUXZYEMP-UHFFFAOYSA-N
MW385.44 g/mol
LogP1.63
Rot. Bonds7

About 1-[3-[cyclopropyl-[(2-fluorophenyl)methyl]amino]propyl]-3,7-dimethylpurine-2,6-dione

1-[3-[cyclopropyl-[(2-fluorophenyl)methyl]amino]propyl]-3,7-dimethylpurine-2,6-dione (PubChem CID 86911669) has the molecular formula C20H24FN5O2 and a molecular weight of 385.44 g/mol. Its IUPAC name is 1-[3-[cyclopropyl-[(2-fluorophenyl)methyl]amino]propyl]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-[3-[cyclopropyl-[(2-fluorophenyl)methyl]amino]propyl]-3,7-dimethylpurine-2,6-dione
PubChem CID86911669
Molecular FormulaC20H24FN5O2
Molecular Weight385.44 g/mol
Exact Mass385.19
IUPAC Name1-[3-[cyclopropyl-[(2-fluorophenyl)methyl]amino]propyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1cnc2c1c(=O)n(CCCN(Cc1ccccc1F)C1CC1)c(=O)n2C
InChIInChI=1S/C20H24FN5O2/c1-23-13-22-18-17(23)19(27)26(20(28)24(18)2)11-5-10-25(15-8-9-15)12-14-6-3-4-7-16(14)21/h3-4,6-7,13,15H,5,8-12H2,1-2H3
InChIKeyOMNUHKGUXZYEMP-UHFFFAOYSA-N
XLogP1.63
TPSA65.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[cyclopropyl-[(2-fluorophenyl)methyl]amino]propyl]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-[3-[cyclopropyl-[(2-fluorophenyl)methyl]amino]propyl]-3,7-dimethylpurine-2,6-dione (CID 86911669) is 1-[3-[cyclopropyl-[(2-fluorophenyl)methyl]amino]propyl]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-[3-[cyclopropyl-[(2-fluorophenyl)methyl]amino]propyl]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-[3-[cyclopropyl-[(2-fluorophenyl)methyl]amino]propyl]-3,7-dimethylpurine-2,6-dione is Cn1cnc2c1c(=O)n(CCCN(Cc1ccccc1F)C1CC1)c(=O)n2C.
What is the InChIKey of 1-[3-[cyclopropyl-[(2-fluorophenyl)methyl]amino]propyl]-3,7-dimethylpurine-2,6-dione?
The InChIKey is OMNUHKGUXZYEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN5O2/c1-23-13-22-18-17(23)19(27)26(20(28)24(18)2)11-5-10-25(15-8-9-15)12-14-6-3-4-7-16(14)21/h3-4,6-7,13,15H,5,8-12H2,1-2H3.
What are the key properties of 1-[3-[cyclopropyl-[(2-fluorophenyl)methyl]amino]propyl]-3,7-dimethylpurine-2,6-dione?
1-[3-[cyclopropyl-[(2-fluorophenyl)methyl]amino]propyl]-3,7-dimethylpurine-2,6-dione has a molecular weight of 385.44 g/mol, XLogP of 1.63, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[cyclopropyl-[(2-fluorophenyl)methyl]amino]propyl]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 86911669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).