5-(2-aminoethyl)-N-[3-chloro-4-(1H-indazol-6-yloxy)phenyl]pyrrolo[3,2-d]pyrimidin-4-amine

C21H18ClN7O — CID 68660552

IUPAC5-(2-aminoethyl)-N-[3-chloro-4-(1H-indazol-6-yloxy)phenyl]pyrrolo[3,2-d]pyrimidin-4-amine
SMILESNCCn1ccc2ncnc(Nc3ccc(Oc4ccc5cn[nH]c5c4)c(Cl)c3)c21
InChIInChI=1S/C21H18ClN7O/c22-16-9-14(27-21-20-17(24-12-25-21)5-7-29(20)8-6-23)2-4-19(16)30-15-3-1-13-11-26-28-18(13)10-15/h1-5,7,9-12H,6,8,23H2,(H,26,28)(H,24,25,27)
InChIKeyAURJSXDRPHWMGU-UHFFFAOYSA-N
MW419.88 g/mol
LogP4.46
Rot. Bonds6

About 5-(2-aminoethyl)-N-[3-chloro-4-(1H-indazol-6-yloxy)phenyl]pyrrolo[3,2-d]pyrimidin-4-amine

5-(2-aminoethyl)-N-[3-chloro-4-(1H-indazol-6-yloxy)phenyl]pyrrolo[3,2-d]pyrimidin-4-amine (PubChem CID 68660552) has the molecular formula C21H18ClN7O and a molecular weight of 419.88 g/mol. Its IUPAC name is 5-(2-aminoethyl)-N-[3-chloro-4-(1H-indazol-6-yloxy)phenyl]pyrrolo[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-(2-aminoethyl)-N-[3-chloro-4-(1H-indazol-6-yloxy)phenyl]pyrrolo[3,2-d]pyrimidin-4-amine
PubChem CID68660552
Molecular FormulaC21H18ClN7O
Molecular Weight419.88 g/mol
Exact Mass419.13
IUPAC Name5-(2-aminoethyl)-N-[3-chloro-4-(1H-indazol-6-yloxy)phenyl]pyrrolo[3,2-d]pyrimidin-4-amine
SMILESNCCn1ccc2ncnc(Nc3ccc(Oc4ccc5cn[nH]c5c4)c(Cl)c3)c21
InChIInChI=1S/C21H18ClN7O/c22-16-9-14(27-21-20-17(24-12-25-21)5-7-29(20)8-6-23)2-4-19(16)30-15-3-1-13-11-26-28-18(13)10-15/h1-5,7,9-12H,6,8,23H2,(H,26,28)(H,24,25,27)
InChIKeyAURJSXDRPHWMGU-UHFFFAOYSA-N
XLogP4.46
TPSA106.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.88
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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
N-[3-chloro-4-(1H-indazol-6-yloxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine
CID 141211598
5-(3-aminopropyl)-N-[3-chloro-4-[3-(trifluoromethoxy)phenoxy]phenyl]pyrrolo[3,2-d]pyrimidin-4-amine
CID 86626253
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
tert-butyl N-[2-[4-[4-(1-benzothiophen-6-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]carbamate
CID 86637820
[3-[2-chloro-4-[[5-[2-(2-hydroxyethoxy)ethyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]phenyl]urea
CID 90985319
N-[2-[4-[4-(1-benzothiophen-6-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide
CID 25026280
N-[2-[4-(3-chloro-4-pyrazolo[1,5-a]pyridin-6-yloxyanilino)pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]acetamide
CID 59139707
2-[4-[3-chloro-4-(1H-indol-4-yloxy)anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxymethanol
CID 59139639
ethyl 2-[2-[4-[4-(3-aminophenoxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]benzoate
CID 69159060
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

Frequently Asked Questions

What is the IUPAC name of 5-(2-aminoethyl)-N-[3-chloro-4-(1H-indazol-6-yloxy)phenyl]pyrrolo[3,2-d]pyrimidin-4-amine?
The IUPAC name of 5-(2-aminoethyl)-N-[3-chloro-4-(1H-indazol-6-yloxy)phenyl]pyrrolo[3,2-d]pyrimidin-4-amine (CID 68660552) is 5-(2-aminoethyl)-N-[3-chloro-4-(1H-indazol-6-yloxy)phenyl]pyrrolo[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 5-(2-aminoethyl)-N-[3-chloro-4-(1H-indazol-6-yloxy)phenyl]pyrrolo[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 5-(2-aminoethyl)-N-[3-chloro-4-(1H-indazol-6-yloxy)phenyl]pyrrolo[3,2-d]pyrimidin-4-amine is NCCn1ccc2ncnc(Nc3ccc(Oc4ccc5cn[nH]c5c4)c(Cl)c3)c21.
What is the InChIKey of 5-(2-aminoethyl)-N-[3-chloro-4-(1H-indazol-6-yloxy)phenyl]pyrrolo[3,2-d]pyrimidin-4-amine?
The InChIKey is AURJSXDRPHWMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN7O/c22-16-9-14(27-21-20-17(24-12-25-21)5-7-29(20)8-6-23)2-4-19(16)30-15-3-1-13-11-26-28-18(13)10-15/h1-5,7,9-12H,6,8,23H2,(H,26,28)(H,24,25,27).
What are the key properties of 5-(2-aminoethyl)-N-[3-chloro-4-(1H-indazol-6-yloxy)phenyl]pyrrolo[3,2-d]pyrimidin-4-amine?
5-(2-aminoethyl)-N-[3-chloro-4-(1H-indazol-6-yloxy)phenyl]pyrrolo[3,2-d]pyrimidin-4-amine has a molecular weight of 419.88 g/mol, XLogP of 4.46, 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-(1H-indazol-6-yloxy)phenyl]pyrrolo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 68660552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).