9-[(1R)-1-[5-bromo-2-(trifluoromethoxy)phenyl]ethyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one

C19H20BrF3N6O2 — CID 70952096

IUPAC9-[(1R)-1-[5-bromo-2-(trifluoromethoxy)phenyl]ethyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one
SMILESC[C@H](c1cc(Br)ccc1OC(F)(F)F)n1c(=O)[nH]c2cnc(NC[C@@H]3CCNC3)nc21
InChIInChI=1S/C19H20BrF3N6O2/c1-10(13-6-12(20)2-3-15(13)31-19(21,22)23)29-16-14(27-18(29)30)9-26-17(28-16)25-8-11-4-5-24-7-11/h2-3,6,9-11,24H,4-5,7-8H2,1H3,(H,27,30)(H,25,26,28)/t10-,11-/m1/s1
InChIKeyCNVBYNBSTPRFLH-GHMZBOCLSA-N
MW501.31 g/mol
LogP3.41
Rot. Bonds6

About 9-[(1R)-1-[5-bromo-2-(trifluoromethoxy)phenyl]ethyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one

9-[(1R)-1-[5-bromo-2-(trifluoromethoxy)phenyl]ethyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one (PubChem CID 70952096) has the molecular formula C19H20BrF3N6O2 and a molecular weight of 501.31 g/mol. Its IUPAC name is 9-[(1R)-1-[5-bromo-2-(trifluoromethoxy)phenyl]ethyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one.

Molecular Properties

Compound Name9-[(1R)-1-[5-bromo-2-(trifluoromethoxy)phenyl]ethyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one
PubChem CID70952096
Molecular FormulaC19H20BrF3N6O2
Molecular Weight501.31 g/mol
Exact Mass500.08
IUPAC Name9-[(1R)-1-[5-bromo-2-(trifluoromethoxy)phenyl]ethyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one
SMILESC[C@H](c1cc(Br)ccc1OC(F)(F)F)n1c(=O)[nH]c2cnc(NC[C@@H]3CCNC3)nc21
InChIInChI=1S/C19H20BrF3N6O2/c1-10(13-6-12(20)2-3-15(13)31-19(21,22)23)29-16-14(27-18(29)30)9-26-17(28-16)25-8-11-4-5-24-7-11/h2-3,6,9-11,24H,4-5,7-8H2,1H3,(H,27,30)(H,25,26,28)/t10-,11-/m1/s1
InChIKeyCNVBYNBSTPRFLH-GHMZBOCLSA-N
XLogP3.41
TPSA96.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.31
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-[(1R)-1-[5-bromo-2-(trifluoromethoxy)phenyl]ethyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one?
The IUPAC name of 9-[(1R)-1-[5-bromo-2-(trifluoromethoxy)phenyl]ethyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one (CID 70952096) is 9-[(1R)-1-[5-bromo-2-(trifluoromethoxy)phenyl]ethyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one.
What is the SMILES notation for 9-[(1R)-1-[5-bromo-2-(trifluoromethoxy)phenyl]ethyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one?
The canonical SMILES for 9-[(1R)-1-[5-bromo-2-(trifluoromethoxy)phenyl]ethyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one is C[C@H](c1cc(Br)ccc1OC(F)(F)F)n1c(=O)[nH]c2cnc(NC[C@@H]3CCNC3)nc21.
What is the InChIKey of 9-[(1R)-1-[5-bromo-2-(trifluoromethoxy)phenyl]ethyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one?
The InChIKey is CNVBYNBSTPRFLH-GHMZBOCLSA-N. The full InChI is InChI=1S/C19H20BrF3N6O2/c1-10(13-6-12(20)2-3-15(13)31-19(21,22)23)29-16-14(27-18(29)30)9-26-17(28-16)25-8-11-4-5-24-7-11/h2-3,6,9-11,24H,4-5,7-8H2,1H3,(H,27,30)(H,25,26,28)/t10-,11-/m1/s1.
What are the key properties of 9-[(1R)-1-[5-bromo-2-(trifluoromethoxy)phenyl]ethyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one?
9-[(1R)-1-[5-bromo-2-(trifluoromethoxy)phenyl]ethyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one has a molecular weight of 501.31 g/mol, XLogP of 3.41, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1R)-1-[5-bromo-2-(trifluoromethoxy)phenyl]ethyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one is sourced from PubChem (CID 70952096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).