N-[3-chloro-4-[3-(trifluoromethoxy)phenoxy]phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine;hydrochloride

C20H15Cl2F3N4O2 — CID 56849561

IUPACN-[3-chloro-4-[3-(trifluoromethoxy)phenoxy]phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine;hydrochloride
SMILESCl.Cn1ccc2ncnc(Nc3ccc(Oc4cccc(OC(F)(F)F)c4)c(Cl)c3)c21
InChIInChI=1S/C20H14ClF3N4O2.ClH/c1-28-8-7-16-18(28)19(26-11-25-16)27-12-5-6-17(15(21)9-12)29-13-3-2-4-14(10-13)30-20(22,23)24;/h2-11H,1H3,(H,25,26,27);1H
InChIKeySXOHZUUJQDTVTM-UHFFFAOYSA-N
MW471.27 g/mol
LogP6.48
Rot. Bonds5

About N-[3-chloro-4-[3-(trifluoromethoxy)phenoxy]phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine;hydrochloride

N-[3-chloro-4-[3-(trifluoromethoxy)phenoxy]phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine;hydrochloride (PubChem CID 56849561) has the molecular formula C20H15Cl2F3N4O2 and a molecular weight of 471.27 g/mol. Its IUPAC name is N-[3-chloro-4-[3-(trifluoromethoxy)phenoxy]phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine;hydrochloride.

Molecular Properties

Compound NameN-[3-chloro-4-[3-(trifluoromethoxy)phenoxy]phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine;hydrochloride
PubChem CID56849561
Molecular FormulaC20H15Cl2F3N4O2
Molecular Weight471.27 g/mol
Exact Mass470.05
IUPAC NameN-[3-chloro-4-[3-(trifluoromethoxy)phenoxy]phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine;hydrochloride
SMILESCl.Cn1ccc2ncnc(Nc3ccc(Oc4cccc(OC(F)(F)F)c4)c(Cl)c3)c21
InChIInChI=1S/C20H14ClF3N4O2.ClH/c1-28-8-7-16-18(28)19(26-11-25-16)27-12-5-6-17(15(21)9-12)29-13-3-2-4-14(10-13)30-20(22,23)24;/h2-11H,1H3,(H,25,26,27);1H
InChIKeySXOHZUUJQDTVTM-UHFFFAOYSA-N
XLogP6.48
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.27
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(3-aminopropyl)-N-[3-chloro-4-[3-(trifluoromethoxy)phenoxy]phenyl]pyrrolo[3,2-d]pyrimidin-4-amine
CID 86626253
N-[3-[4-[3-chloro-4-[3-(trifluoromethoxy)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]propyl]-2-methylsulfonylacetamide;hydrochloride
CID 67520930
N-[3-chloro-4-(3-chlorophenoxy)phenyl]-5-[2-(methylamino)ethyl]pyrrolo[3,2-d]pyrimidin-4-amine;dihydrochloride
CID 68612339
5-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]pentan-1-ol
CID 56850806
N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-5-[2-(2-methylsulfanylethoxy)ethyl]pyrrolo[3,2-d]pyrimidin-4-amine
CID 67520384
4-[2-chloro-4-[(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]phenoxy]-1-methyl-3H-indol-2-one
CID 59139577
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
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
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-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxy-3-methylbutanamide
CID 11620908
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
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

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[3-(trifluoromethoxy)phenoxy]phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine;hydrochloride?
The IUPAC name of N-[3-chloro-4-[3-(trifluoromethoxy)phenoxy]phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine;hydrochloride (CID 56849561) is N-[3-chloro-4-[3-(trifluoromethoxy)phenoxy]phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine;hydrochloride.
What is the SMILES notation for N-[3-chloro-4-[3-(trifluoromethoxy)phenoxy]phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine;hydrochloride?
The canonical SMILES for N-[3-chloro-4-[3-(trifluoromethoxy)phenoxy]phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine;hydrochloride is Cl.Cn1ccc2ncnc(Nc3ccc(Oc4cccc(OC(F)(F)F)c4)c(Cl)c3)c21.
What is the InChIKey of N-[3-chloro-4-[3-(trifluoromethoxy)phenoxy]phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine;hydrochloride?
The InChIKey is SXOHZUUJQDTVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3N4O2.ClH/c1-28-8-7-16-18(28)19(26-11-25-16)27-12-5-6-17(15(21)9-12)29-13-3-2-4-14(10-13)30-20(22,23)24;/h2-11H,1H3,(H,25,26,27);1H.
What are the key properties of N-[3-chloro-4-[3-(trifluoromethoxy)phenoxy]phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine;hydrochloride?
N-[3-chloro-4-[3-(trifluoromethoxy)phenoxy]phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine;hydrochloride has a molecular weight of 471.27 g/mol, XLogP of 6.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[3-(trifluoromethoxy)phenoxy]phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine;hydrochloride is sourced from PubChem (CID 56849561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).