5-(3-aminopropyl)-N-[3-chloro-4-[3-(trifluoromethoxy)phenoxy]phenyl]pyrrolo[3,2-d]pyrimidin-4-amine

C22H19ClF3N5O2 — CID 86626253

IUPAC5-(3-aminopropyl)-N-[3-chloro-4-[3-(trifluoromethoxy)phenoxy]phenyl]pyrrolo[3,2-d]pyrimidin-4-amine
SMILESNCCCn1ccc2ncnc(Nc3ccc(Oc4cccc(OC(F)(F)F)c4)c(Cl)c3)c21
InChIInChI=1S/C22H19ClF3N5O2/c23-17-11-14(30-21-20-18(28-13-29-21)7-10-31(20)9-2-8-27)5-6-19(17)32-15-3-1-4-16(12-15)33-22(24,25)26/h1,3-7,10-13H,2,8-9,27H2,(H,28,29,30)
InChIKeyAZWBUBTUZCUJIF-UHFFFAOYSA-N
MW477.87 g/mol
LogP5.87
Rot. Bonds8

About 5-(3-aminopropyl)-N-[3-chloro-4-[3-(trifluoromethoxy)phenoxy]phenyl]pyrrolo[3,2-d]pyrimidin-4-amine

5-(3-aminopropyl)-N-[3-chloro-4-[3-(trifluoromethoxy)phenoxy]phenyl]pyrrolo[3,2-d]pyrimidin-4-amine (PubChem CID 86626253) has the molecular formula C22H19ClF3N5O2 and a molecular weight of 477.87 g/mol. Its IUPAC name is 5-(3-aminopropyl)-N-[3-chloro-4-[3-(trifluoromethoxy)phenoxy]phenyl]pyrrolo[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-(3-aminopropyl)-N-[3-chloro-4-[3-(trifluoromethoxy)phenoxy]phenyl]pyrrolo[3,2-d]pyrimidin-4-amine
PubChem CID86626253
Molecular FormulaC22H19ClF3N5O2
Molecular Weight477.87 g/mol
Exact Mass477.12
IUPAC Name5-(3-aminopropyl)-N-[3-chloro-4-[3-(trifluoromethoxy)phenoxy]phenyl]pyrrolo[3,2-d]pyrimidin-4-amine
SMILESNCCCn1ccc2ncnc(Nc3ccc(Oc4cccc(OC(F)(F)F)c4)c(Cl)c3)c21
InChIInChI=1S/C22H19ClF3N5O2/c23-17-11-14(30-21-20-18(28-13-29-21)7-10-31(20)9-2-8-27)5-6-19(17)32-15-3-1-4-16(12-15)33-22(24,25)26/h1,3-7,10-13H,2,8-9,27H2,(H,28,29,30)
InChIKeyAZWBUBTUZCUJIF-UHFFFAOYSA-N
XLogP5.87
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.87
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-chloro-4-[3-(trifluoromethoxy)phenoxy]phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine;hydrochloride
CID 56849561
N-[3-[4-[3-chloro-4-[3-(trifluoromethoxy)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]propyl]-2-methylsulfonylacetamide;hydrochloride
CID 67520930
5-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]pentan-1-ol
CID 56850806
5-(2-aminoethyl)-N-[3-methyl-4-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]phenyl]pyrrolo[3,2-d]pyrimidin-4-amine;dihydrochloride
CID 86644843
N-[3-chloro-4-(3-chlorophenoxy)phenyl]-5-[2-(methylamino)ethyl]pyrrolo[3,2-d]pyrimidin-4-amine;dihydrochloride
CID 68612339
N-[3-chloro-4-[3-(1,1-difluoroprop-2-enyl)phenoxy]phenyl]-5-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolo[3,2-d]pyrimidin-4-amine
CID 91179139
N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-5-[2-(2-methylsulfanylethoxy)ethyl]pyrrolo[3,2-d]pyrimidin-4-amine
CID 67520384
2-[4-[3-chloro-4-[3-(1,1-difluoro-2,2-dimethylpropyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl N-tert-butylcarbamate
CID 91365616
3-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]propane-1,2-diol;hydrochloride
CID 67520502
5-(2-aminoethyl)-N-[3-chloro-4-(1H-indazol-6-yloxy)phenyl]pyrrolo[3,2-d]pyrimidin-4-amine
CID 68660552
2-[2-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethyl]isoindole-1,3-dione;hydrochloride
CID 162313792
N-[2-[2-[4-[3-chloro-4-[3-(1,1-difluoroethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethyl]methanesulfonamide
CID 163751834

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminopropyl)-N-[3-chloro-4-[3-(trifluoromethoxy)phenoxy]phenyl]pyrrolo[3,2-d]pyrimidin-4-amine?
The IUPAC name of 5-(3-aminopropyl)-N-[3-chloro-4-[3-(trifluoromethoxy)phenoxy]phenyl]pyrrolo[3,2-d]pyrimidin-4-amine (CID 86626253) is 5-(3-aminopropyl)-N-[3-chloro-4-[3-(trifluoromethoxy)phenoxy]phenyl]pyrrolo[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 5-(3-aminopropyl)-N-[3-chloro-4-[3-(trifluoromethoxy)phenoxy]phenyl]pyrrolo[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 5-(3-aminopropyl)-N-[3-chloro-4-[3-(trifluoromethoxy)phenoxy]phenyl]pyrrolo[3,2-d]pyrimidin-4-amine is NCCCn1ccc2ncnc(Nc3ccc(Oc4cccc(OC(F)(F)F)c4)c(Cl)c3)c21.
What is the InChIKey of 5-(3-aminopropyl)-N-[3-chloro-4-[3-(trifluoromethoxy)phenoxy]phenyl]pyrrolo[3,2-d]pyrimidin-4-amine?
The InChIKey is AZWBUBTUZCUJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3N5O2/c23-17-11-14(30-21-20-18(28-13-29-21)7-10-31(20)9-2-8-27)5-6-19(17)32-15-3-1-4-16(12-15)33-22(24,25)26/h1,3-7,10-13H,2,8-9,27H2,(H,28,29,30).
What are the key properties of 5-(3-aminopropyl)-N-[3-chloro-4-[3-(trifluoromethoxy)phenoxy]phenyl]pyrrolo[3,2-d]pyrimidin-4-amine?
5-(3-aminopropyl)-N-[3-chloro-4-[3-(trifluoromethoxy)phenoxy]phenyl]pyrrolo[3,2-d]pyrimidin-4-amine has a molecular weight of 477.87 g/mol, XLogP of 5.87, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminopropyl)-N-[3-chloro-4-[3-(trifluoromethoxy)phenoxy]phenyl]pyrrolo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 86626253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).