9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-2-(1H-pyrrol-3-ylmethylamino)-7H-purin-8-one

C18H14BrF3N6O2 — CID 70952040

IUPAC9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-2-(1H-pyrrol-3-ylmethylamino)-7H-purin-8-one
SMILESO=c1[nH]c2cnc(NCc3cc[nH]c3)nc2n1Cc1cc(Br)ccc1OC(F)(F)F
InChIInChI=1S/C18H14BrF3N6O2/c19-12-1-2-14(30-18(20,21)22)11(5-12)9-28-15-13(26-17(28)29)8-25-16(27-15)24-7-10-3-4-23-6-10/h1-6,8,23H,7,9H2,(H,26,29)(H,24,25,27)
InChIKeyFYKWBWHTWKRUKK-UHFFFAOYSA-N
MW483.25 g/mol
LogP3.77
Rot. Bonds6

About 9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-2-(1H-pyrrol-3-ylmethylamino)-7H-purin-8-one

9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-2-(1H-pyrrol-3-ylmethylamino)-7H-purin-8-one (PubChem CID 70952040) has the molecular formula C18H14BrF3N6O2 and a molecular weight of 483.25 g/mol. Its IUPAC name is 9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-2-(1H-pyrrol-3-ylmethylamino)-7H-purin-8-one.

Molecular Properties

Compound Name9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-2-(1H-pyrrol-3-ylmethylamino)-7H-purin-8-one
PubChem CID70952040
Molecular FormulaC18H14BrF3N6O2
Molecular Weight483.25 g/mol
Exact Mass482.03
IUPAC Name9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-2-(1H-pyrrol-3-ylmethylamino)-7H-purin-8-one
SMILESO=c1[nH]c2cnc(NCc3cc[nH]c3)nc2n1Cc1cc(Br)ccc1OC(F)(F)F
InChIInChI=1S/C18H14BrF3N6O2/c19-12-1-2-14(30-18(20,21)22)11(5-12)9-28-15-13(26-17(28)29)8-25-16(27-15)24-7-10-3-4-23-6-10/h1-6,8,23H,7,9H2,(H,26,29)(H,24,25,27)
InChIKeyFYKWBWHTWKRUKK-UHFFFAOYSA-N
XLogP3.77
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.25
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-2-(1H-pyrrol-3-ylmethylamino)-7H-purin-8-one?
The IUPAC name of 9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-2-(1H-pyrrol-3-ylmethylamino)-7H-purin-8-one (CID 70952040) is 9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-2-(1H-pyrrol-3-ylmethylamino)-7H-purin-8-one.
What is the SMILES notation for 9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-2-(1H-pyrrol-3-ylmethylamino)-7H-purin-8-one?
The canonical SMILES for 9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-2-(1H-pyrrol-3-ylmethylamino)-7H-purin-8-one is O=c1[nH]c2cnc(NCc3cc[nH]c3)nc2n1Cc1cc(Br)ccc1OC(F)(F)F.
What is the InChIKey of 9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-2-(1H-pyrrol-3-ylmethylamino)-7H-purin-8-one?
The InChIKey is FYKWBWHTWKRUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrF3N6O2/c19-12-1-2-14(30-18(20,21)22)11(5-12)9-28-15-13(26-17(28)29)8-25-16(27-15)24-7-10-3-4-23-6-10/h1-6,8,23H,7,9H2,(H,26,29)(H,24,25,27).
What are the key properties of 9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-2-(1H-pyrrol-3-ylmethylamino)-7H-purin-8-one?
9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-2-(1H-pyrrol-3-ylmethylamino)-7H-purin-8-one has a molecular weight of 483.25 g/mol, XLogP of 3.77, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-2-(1H-pyrrol-3-ylmethylamino)-7H-purin-8-one is sourced from PubChem (CID 70952040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).