N-[3-chloro-4-(3-chlorophenoxy)phenyl]-5-[2-(methylamino)ethyl]pyrrolo[3,2-d]pyrimidin-4-amine;dihydrochloride

C21H21Cl4N5O — CID 68612339

IUPACN-[3-chloro-4-(3-chlorophenoxy)phenyl]-5-[2-(methylamino)ethyl]pyrrolo[3,2-d]pyrimidin-4-amine;dihydrochloride
SMILESCNCCn1ccc2ncnc(Nc3ccc(Oc4cccc(Cl)c4)c(Cl)c3)c21.Cl.Cl
InChIInChI=1S/C21H19Cl2N5O.2ClH/c1-24-8-10-28-9-7-18-20(28)21(26-13-25-18)27-15-5-6-19(17(23)12-15)29-16-4-2-3-14(22)11-16;;/h2-7,9,11-13,24H,8,10H2,1H3,(H,25,26,27);2*1H
InChIKeyMGWYNEBFKZUVNZ-UHFFFAOYSA-N
MW501.25 g/mol
LogP6.34
Rot. Bonds7

About N-[3-chloro-4-(3-chlorophenoxy)phenyl]-5-[2-(methylamino)ethyl]pyrrolo[3,2-d]pyrimidin-4-amine;dihydrochloride

N-[3-chloro-4-(3-chlorophenoxy)phenyl]-5-[2-(methylamino)ethyl]pyrrolo[3,2-d]pyrimidin-4-amine;dihydrochloride (PubChem CID 68612339) has the molecular formula C21H21Cl4N5O and a molecular weight of 501.25 g/mol. Its IUPAC name is N-[3-chloro-4-(3-chlorophenoxy)phenyl]-5-[2-(methylamino)ethyl]pyrrolo[3,2-d]pyrimidin-4-amine;dihydrochloride.

Molecular Properties

Compound NameN-[3-chloro-4-(3-chlorophenoxy)phenyl]-5-[2-(methylamino)ethyl]pyrrolo[3,2-d]pyrimidin-4-amine;dihydrochloride
PubChem CID68612339
Molecular FormulaC21H21Cl4N5O
Molecular Weight501.25 g/mol
Exact Mass499.05
IUPAC NameN-[3-chloro-4-(3-chlorophenoxy)phenyl]-5-[2-(methylamino)ethyl]pyrrolo[3,2-d]pyrimidin-4-amine;dihydrochloride
SMILESCNCCn1ccc2ncnc(Nc3ccc(Oc4cccc(Cl)c4)c(Cl)c3)c21.Cl.Cl
InChIInChI=1S/C21H19Cl2N5O.2ClH/c1-24-8-10-28-9-7-18-20(28)21(26-13-25-18)27-15-5-6-19(17(23)12-15)29-16-4-2-3-14(22)11-16;;/h2-7,9,11-13,24H,8,10H2,1H3,(H,25,26,27);2*1H
InChIKeyMGWYNEBFKZUVNZ-UHFFFAOYSA-N
XLogP6.34
TPSA64.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.25
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[4-[3-chloro-4-[3-(1-fluoroethenyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]acetamide
CID 91275759
N-[2-[4-[4-(3-chlorophenoxy)-3-methylanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-ethylsulfonylacetamide
CID 90995843
N-[2-[4-[3-chloro-4-[3-(2-methylpropoxy)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide
CID 59453239
N-[3-chloro-4-[3-(trifluoromethoxy)phenoxy]phenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine;hydrochloride
CID 56849561
5-(3-aminopropyl)-N-[3-chloro-4-[3-(trifluoromethoxy)phenoxy]phenyl]pyrrolo[3,2-d]pyrimidin-4-amine
CID 86626253
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
N-[2-[4-[3-chloro-4-[3-(1-fluoroethenyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2,3-dihydroxypropanamide
CID 91404964
N-[3-[4-[3-chloro-4-[3-(trifluoromethoxy)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]propyl]-2-methylsulfonylacetamide;hydrochloride
CID 67520930
N-[2-[4-[3-chloro-4-(3-cyanophenoxy)anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methyl-2-methylsulfonylpropanamide
CID 59453193
5-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]pentan-1-ol
CID 56850806
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CID 59139707

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(3-chlorophenoxy)phenyl]-5-[2-(methylamino)ethyl]pyrrolo[3,2-d]pyrimidin-4-amine;dihydrochloride?
The IUPAC name of N-[3-chloro-4-(3-chlorophenoxy)phenyl]-5-[2-(methylamino)ethyl]pyrrolo[3,2-d]pyrimidin-4-amine;dihydrochloride (CID 68612339) is N-[3-chloro-4-(3-chlorophenoxy)phenyl]-5-[2-(methylamino)ethyl]pyrrolo[3,2-d]pyrimidin-4-amine;dihydrochloride.
What is the SMILES notation for N-[3-chloro-4-(3-chlorophenoxy)phenyl]-5-[2-(methylamino)ethyl]pyrrolo[3,2-d]pyrimidin-4-amine;dihydrochloride?
The canonical SMILES for N-[3-chloro-4-(3-chlorophenoxy)phenyl]-5-[2-(methylamino)ethyl]pyrrolo[3,2-d]pyrimidin-4-amine;dihydrochloride is CNCCn1ccc2ncnc(Nc3ccc(Oc4cccc(Cl)c4)c(Cl)c3)c21.Cl.Cl.
What is the InChIKey of N-[3-chloro-4-(3-chlorophenoxy)phenyl]-5-[2-(methylamino)ethyl]pyrrolo[3,2-d]pyrimidin-4-amine;dihydrochloride?
The InChIKey is MGWYNEBFKZUVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N5O.2ClH/c1-24-8-10-28-9-7-18-20(28)21(26-13-25-18)27-15-5-6-19(17(23)12-15)29-16-4-2-3-14(22)11-16;;/h2-7,9,11-13,24H,8,10H2,1H3,(H,25,26,27);2*1H.
What are the key properties of N-[3-chloro-4-(3-chlorophenoxy)phenyl]-5-[2-(methylamino)ethyl]pyrrolo[3,2-d]pyrimidin-4-amine;dihydrochloride?
N-[3-chloro-4-(3-chlorophenoxy)phenyl]-5-[2-(methylamino)ethyl]pyrrolo[3,2-d]pyrimidin-4-amine;dihydrochloride has a molecular weight of 501.25 g/mol, XLogP of 6.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(3-chlorophenoxy)phenyl]-5-[2-(methylamino)ethyl]pyrrolo[3,2-d]pyrimidin-4-amine;dihydrochloride is sourced from PubChem (CID 68612339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).