5-(2-aminoethyl)-N-[3-chloro-4-[(7-chloro-1H-indazol-4-yl)oxy]phenyl]pyrrolo[3,2-d]pyrimidin-4-amine;dihydrochloride

C21H19Cl4N7O — CID 68660856

IUPAC5-(2-aminoethyl)-N-[3-chloro-4-[(7-chloro-1H-indazol-4-yl)oxy]phenyl]pyrrolo[3,2-d]pyrimidin-4-amine;dihydrochloride
SMILESCl.Cl.NCCn1ccc2ncnc(Nc3ccc(Oc4ccc(Cl)c5[nH]ncc45)c(Cl)c3)c21
InChIInChI=1S/C21H17Cl2N7O.2ClH/c22-14-2-4-17(13-10-27-29-19(13)14)31-18-3-1-12(9-15(18)23)28-21-20-16(25-11-26-21)5-7-30(20)8-6-24;;/h1-5,7,9-11H,6,8,24H2,(H,27,29)(H,25,26,28);2*1H
InChIKeyFTRRRUYHOFWELE-UHFFFAOYSA-N
MW527.24 g/mol
LogP5.95
Rot. Bonds6

About 5-(2-aminoethyl)-N-[3-chloro-4-[(7-chloro-1H-indazol-4-yl)oxy]phenyl]pyrrolo[3,2-d]pyrimidin-4-amine;dihydrochloride

5-(2-aminoethyl)-N-[3-chloro-4-[(7-chloro-1H-indazol-4-yl)oxy]phenyl]pyrrolo[3,2-d]pyrimidin-4-amine;dihydrochloride (PubChem CID 68660856) has the molecular formula C21H19Cl4N7O and a molecular weight of 527.24 g/mol. Its IUPAC name is 5-(2-aminoethyl)-N-[3-chloro-4-[(7-chloro-1H-indazol-4-yl)oxy]phenyl]pyrrolo[3,2-d]pyrimidin-4-amine;dihydrochloride.

Molecular Properties

Compound Name5-(2-aminoethyl)-N-[3-chloro-4-[(7-chloro-1H-indazol-4-yl)oxy]phenyl]pyrrolo[3,2-d]pyrimidin-4-amine;dihydrochloride
PubChem CID68660856
Molecular FormulaC21H19Cl4N7O
Molecular Weight527.24 g/mol
Exact Mass525.04
IUPAC Name5-(2-aminoethyl)-N-[3-chloro-4-[(7-chloro-1H-indazol-4-yl)oxy]phenyl]pyrrolo[3,2-d]pyrimidin-4-amine;dihydrochloride
SMILESCl.Cl.NCCn1ccc2ncnc(Nc3ccc(Oc4ccc(Cl)c5[nH]ncc45)c(Cl)c3)c21
InChIInChI=1S/C21H17Cl2N7O.2ClH/c22-14-2-4-17(13-10-27-29-19(13)14)31-18-3-1-12(9-15(18)23)28-21-20-16(25-11-26-21)5-7-30(20)8-6-24;;/h1-5,7,9-11H,6,8,24H2,(H,27,29)(H,25,26,28);2*1H
InChIKeyFTRRRUYHOFWELE-UHFFFAOYSA-N
XLogP5.95
TPSA106.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.24
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-(2-aminoethyl)-N-[3-chloro-4-(1H-indazol-6-yloxy)phenyl]pyrrolo[3,2-d]pyrimidin-4-amine
CID 68660552
4-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-2H-isoindol-1-ol
CID 91278284
5-(3-aminopropyl)-N-[3-chloro-4-[3-(trifluoromethoxy)phenoxy]phenyl]pyrrolo[3,2-d]pyrimidin-4-amine
CID 86626253
2-[4-[3-chloro-4-(1H-indol-4-yloxy)anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxymethanol
CID 59139639
N-[3-chloro-4-(3-chlorophenoxy)phenyl]-5-[2-(methylamino)ethyl]pyrrolo[3,2-d]pyrimidin-4-amine;dihydrochloride
CID 68612339
2-amino-N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]acetamide;dihydrochloride
CID 68660747
2-amino-N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]acetamide
CID 59139661
acetamide;5-(2-aminoethyl)-N-[4-(1,2-benzothiazol-4-yloxy)-3-bromophenyl]pyrrolo[3,2-d]pyrimidin-4-amine;dihydrochloride
CID 159427239
(2S)-2-amino-N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxypropanamide
CID 59139731
[1-[2-[4-[4-(1,2-benzothiazol-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylamino]-2-methyl-1-oxopropan-2-yl]carbamic acid
CID 68630513
N-[2-[4-[3-chloro-4-(1-methylindol-4-yl)oxyanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide
CID 59139686
N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfanylacetamide
CID 143691908

Frequently Asked Questions

What is the IUPAC name of 5-(2-aminoethyl)-N-[3-chloro-4-[(7-chloro-1H-indazol-4-yl)oxy]phenyl]pyrrolo[3,2-d]pyrimidin-4-amine;dihydrochloride?
The IUPAC name of 5-(2-aminoethyl)-N-[3-chloro-4-[(7-chloro-1H-indazol-4-yl)oxy]phenyl]pyrrolo[3,2-d]pyrimidin-4-amine;dihydrochloride (CID 68660856) is 5-(2-aminoethyl)-N-[3-chloro-4-[(7-chloro-1H-indazol-4-yl)oxy]phenyl]pyrrolo[3,2-d]pyrimidin-4-amine;dihydrochloride.
What is the SMILES notation for 5-(2-aminoethyl)-N-[3-chloro-4-[(7-chloro-1H-indazol-4-yl)oxy]phenyl]pyrrolo[3,2-d]pyrimidin-4-amine;dihydrochloride?
The canonical SMILES for 5-(2-aminoethyl)-N-[3-chloro-4-[(7-chloro-1H-indazol-4-yl)oxy]phenyl]pyrrolo[3,2-d]pyrimidin-4-amine;dihydrochloride is Cl.Cl.NCCn1ccc2ncnc(Nc3ccc(Oc4ccc(Cl)c5[nH]ncc45)c(Cl)c3)c21.
What is the InChIKey of 5-(2-aminoethyl)-N-[3-chloro-4-[(7-chloro-1H-indazol-4-yl)oxy]phenyl]pyrrolo[3,2-d]pyrimidin-4-amine;dihydrochloride?
The InChIKey is FTRRRUYHOFWELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N7O.2ClH/c22-14-2-4-17(13-10-27-29-19(13)14)31-18-3-1-12(9-15(18)23)28-21-20-16(25-11-26-21)5-7-30(20)8-6-24;;/h1-5,7,9-11H,6,8,24H2,(H,27,29)(H,25,26,28);2*1H.
What are the key properties of 5-(2-aminoethyl)-N-[3-chloro-4-[(7-chloro-1H-indazol-4-yl)oxy]phenyl]pyrrolo[3,2-d]pyrimidin-4-amine;dihydrochloride?
5-(2-aminoethyl)-N-[3-chloro-4-[(7-chloro-1H-indazol-4-yl)oxy]phenyl]pyrrolo[3,2-d]pyrimidin-4-amine;dihydrochloride has a molecular weight of 527.24 g/mol, XLogP of 5.95, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminoethyl)-N-[3-chloro-4-[(7-chloro-1H-indazol-4-yl)oxy]phenyl]pyrrolo[3,2-d]pyrimidin-4-amine;dihydrochloride is sourced from PubChem (CID 68660856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).