9-[[5-bromo-2-(trifluoromethoxymethyl)phenyl]methyl]-2-[(4-hydroxycyclohexyl)methylamino]-7H-purin-8-one

C21H23BrF3N5O3 — CID 42605826

IUPAC9-[[5-bromo-2-(trifluoromethoxymethyl)phenyl]methyl]-2-[(4-hydroxycyclohexyl)methylamino]-7H-purin-8-one
SMILESO=c1[nH]c2cnc(NCC3CCC(O)CC3)nc2n1Cc1cc(Br)ccc1COC(F)(F)F
InChIInChI=1S/C21H23BrF3N5O3/c22-15-4-3-13(11-33-21(23,24)25)14(7-15)10-30-18-17(28-20(30)32)9-27-19(29-18)26-8-12-1-5-16(31)6-2-12/h3-4,7,9,12,16,31H,1-2,5-6,8,10-11H2,(H,28,32)(H,26,27,29)
InChIKeySWMDPSVQMITWKW-UHFFFAOYSA-N
MW530.35 g/mol
LogP3.93
Rot. Bonds7

About 9-[[5-bromo-2-(trifluoromethoxymethyl)phenyl]methyl]-2-[(4-hydroxycyclohexyl)methylamino]-7H-purin-8-one

9-[[5-bromo-2-(trifluoromethoxymethyl)phenyl]methyl]-2-[(4-hydroxycyclohexyl)methylamino]-7H-purin-8-one (PubChem CID 42605826) has the molecular formula C21H23BrF3N5O3 and a molecular weight of 530.35 g/mol. Its IUPAC name is 9-[[5-bromo-2-(trifluoromethoxymethyl)phenyl]methyl]-2-[(4-hydroxycyclohexyl)methylamino]-7H-purin-8-one.

Molecular Properties

Compound Name9-[[5-bromo-2-(trifluoromethoxymethyl)phenyl]methyl]-2-[(4-hydroxycyclohexyl)methylamino]-7H-purin-8-one
PubChem CID42605826
Molecular FormulaC21H23BrF3N5O3
Molecular Weight530.35 g/mol
Exact Mass529.09
IUPAC Name9-[[5-bromo-2-(trifluoromethoxymethyl)phenyl]methyl]-2-[(4-hydroxycyclohexyl)methylamino]-7H-purin-8-one
SMILESO=c1[nH]c2cnc(NCC3CCC(O)CC3)nc2n1Cc1cc(Br)ccc1COC(F)(F)F
InChIInChI=1S/C21H23BrF3N5O3/c22-15-4-3-13(11-33-21(23,24)25)14(7-15)10-30-18-17(28-20(30)32)9-27-19(29-18)26-8-12-1-5-16(31)6-2-12/h3-4,7,9,12,16,31H,1-2,5-6,8,10-11H2,(H,28,32)(H,26,27,29)
InChIKeySWMDPSVQMITWKW-UHFFFAOYSA-N
XLogP3.93
TPSA105.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.35
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-[[5-bromo-2-(trifluoromethoxymethyl)phenyl]methyl]-2-[(4-hydroxycyclohexyl)methylamino]-7H-purin-8-one?
The IUPAC name of 9-[[5-bromo-2-(trifluoromethoxymethyl)phenyl]methyl]-2-[(4-hydroxycyclohexyl)methylamino]-7H-purin-8-one (CID 42605826) is 9-[[5-bromo-2-(trifluoromethoxymethyl)phenyl]methyl]-2-[(4-hydroxycyclohexyl)methylamino]-7H-purin-8-one.
What is the SMILES notation for 9-[[5-bromo-2-(trifluoromethoxymethyl)phenyl]methyl]-2-[(4-hydroxycyclohexyl)methylamino]-7H-purin-8-one?
The canonical SMILES for 9-[[5-bromo-2-(trifluoromethoxymethyl)phenyl]methyl]-2-[(4-hydroxycyclohexyl)methylamino]-7H-purin-8-one is O=c1[nH]c2cnc(NCC3CCC(O)CC3)nc2n1Cc1cc(Br)ccc1COC(F)(F)F.
What is the InChIKey of 9-[[5-bromo-2-(trifluoromethoxymethyl)phenyl]methyl]-2-[(4-hydroxycyclohexyl)methylamino]-7H-purin-8-one?
The InChIKey is SWMDPSVQMITWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrF3N5O3/c22-15-4-3-13(11-33-21(23,24)25)14(7-15)10-30-18-17(28-20(30)32)9-27-19(29-18)26-8-12-1-5-16(31)6-2-12/h3-4,7,9,12,16,31H,1-2,5-6,8,10-11H2,(H,28,32)(H,26,27,29).
What are the key properties of 9-[[5-bromo-2-(trifluoromethoxymethyl)phenyl]methyl]-2-[(4-hydroxycyclohexyl)methylamino]-7H-purin-8-one?
9-[[5-bromo-2-(trifluoromethoxymethyl)phenyl]methyl]-2-[(4-hydroxycyclohexyl)methylamino]-7H-purin-8-one has a molecular weight of 530.35 g/mol, XLogP of 3.93, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[5-bromo-2-(trifluoromethoxymethyl)phenyl]methyl]-2-[(4-hydroxycyclohexyl)methylamino]-7H-purin-8-one is sourced from PubChem (CID 42605826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).