2-[6-(4-aminophenyl)-2-morpholin-4-ylpurin-9-yl]ethanol;2-[6-(4-aminophenyl)-2-morpholin-4-ylpurin-9-yl]ethyl acetate

C36H42N12O5 — CID 158402532

IUPAC2-[6-(4-aminophenyl)-2-morpholin-4-ylpurin-9-yl]ethanol;2-[6-(4-aminophenyl)-2-morpholin-4-ylpurin-9-yl]ethyl acetate
SMILESCC(=O)OCCn1cnc2c(-c3ccc(N)cc3)nc(N3CCOCC3)nc21.Nc1ccc(-c2nc(N3CCOCC3)nc3c2ncn3CCO)cc1
InChIInChI=1S/C19H22N6O3.C17H20N6O2/c1-13(26)28-11-8-25-12-21-17-16(14-2-4-15(20)5-3-14)22-19(23-18(17)25)24-6-9-27-10-7-24;18-13-3-1-12(2-4-13)14-15-16(23(5-8-24)11-19-15)21-17(20-14)22-6-9-25-10-7-22/h2-5,12H,6-11,20H2,1H3;1-4,11,24H,5-10,18H2
InChIKeyGYGYAUXHOLKBIT-UHFFFAOYSA-N
MW722.81 g/mol
LogP2.38
Rot. Bonds9

About 2-[6-(4-aminophenyl)-2-morpholin-4-ylpurin-9-yl]ethanol;2-[6-(4-aminophenyl)-2-morpholin-4-ylpurin-9-yl]ethyl acetate

2-[6-(4-aminophenyl)-2-morpholin-4-ylpurin-9-yl]ethanol;2-[6-(4-aminophenyl)-2-morpholin-4-ylpurin-9-yl]ethyl acetate (PubChem CID 158402532) has the molecular formula C36H42N12O5 and a molecular weight of 722.81 g/mol. Its IUPAC name is 2-[6-(4-aminophenyl)-2-morpholin-4-ylpurin-9-yl]ethanol;2-[6-(4-aminophenyl)-2-morpholin-4-ylpurin-9-yl]ethyl acetate.

Molecular Properties

Compound Name2-[6-(4-aminophenyl)-2-morpholin-4-ylpurin-9-yl]ethanol;2-[6-(4-aminophenyl)-2-morpholin-4-ylpurin-9-yl]ethyl acetate
PubChem CID158402532
Molecular FormulaC36H42N12O5
Molecular Weight722.81 g/mol
Exact Mass722.34
IUPAC Name2-[6-(4-aminophenyl)-2-morpholin-4-ylpurin-9-yl]ethanol;2-[6-(4-aminophenyl)-2-morpholin-4-ylpurin-9-yl]ethyl acetate
SMILESCC(=O)OCCn1cnc2c(-c3ccc(N)cc3)nc(N3CCOCC3)nc21.Nc1ccc(-c2nc(N3CCOCC3)nc3c2ncn3CCO)cc1
InChIInChI=1S/C19H22N6O3.C17H20N6O2/c1-13(26)28-11-8-25-12-21-17-16(14-2-4-15(20)5-3-14)22-19(23-18(17)25)24-6-9-27-10-7-24;18-13-3-1-12(2-4-13)14-15-16(23(5-8-24)11-19-15)21-17(20-14)22-6-9-25-10-7-22/h2-5,12H,6-11,20H2,1H3;1-4,11,24H,5-10,18H2
InChIKeyGYGYAUXHOLKBIT-UHFFFAOYSA-N
XLogP2.38
TPSA210.71 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.81
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

Flt3-IN-3
CID 133081975
N2-trans-(4-Amino-cyclohexyl)-N6-(4-morpholin-4-ylmethyl-phenyl)-9-phenyl-9H-purine-2,6-diamine
CID 24762173
2-N-(4-aminobutyl)-9-cyclopentyl-6-N-[4-(morpholin-4-ylmethyl)phenyl]purine-2,6-diamine
CID 145965543
1-{4-[4-Morpholin-4-yl-7-(2-pyrrolidin-1-ylethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}-3-pyridin-4-ylurea
CID 44601278
1-{4-[4-morpholin-4-yl-7-(2-piperidin-1-ylethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}-3-pyridin-4-ylurea
CID 44601279
1-(4-{7-[2-(4-Methylpiperazin-1-yl)ethyl]-4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl}phenyl)-3-pyridin-4-ylurea
CID 44601449
1-Ethyl-3-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]urea
CID 51355056
1-ethyl-3-[4-[7-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]urea
CID 51355057
1-ethyl-3-[4-[7-methyl-6-[(3R)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]urea
CID 51355058
(S)-1-ethyl-3-(4-(6-(3-ethylmorpholino)-7-methyl-7H-purin-2-yl)phenyl)urea
CID 51355343
1-ethyl-3-[4-[7-ethyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]urea
CID 51355345
1-ethyl-3-[4-[9-ethyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]urea
CID 67094257

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-aminophenyl)-2-morpholin-4-ylpurin-9-yl]ethanol;2-[6-(4-aminophenyl)-2-morpholin-4-ylpurin-9-yl]ethyl acetate?
The IUPAC name of 2-[6-(4-aminophenyl)-2-morpholin-4-ylpurin-9-yl]ethanol;2-[6-(4-aminophenyl)-2-morpholin-4-ylpurin-9-yl]ethyl acetate (CID 158402532) is 2-[6-(4-aminophenyl)-2-morpholin-4-ylpurin-9-yl]ethanol;2-[6-(4-aminophenyl)-2-morpholin-4-ylpurin-9-yl]ethyl acetate.
What is the SMILES notation for 2-[6-(4-aminophenyl)-2-morpholin-4-ylpurin-9-yl]ethanol;2-[6-(4-aminophenyl)-2-morpholin-4-ylpurin-9-yl]ethyl acetate?
The canonical SMILES for 2-[6-(4-aminophenyl)-2-morpholin-4-ylpurin-9-yl]ethanol;2-[6-(4-aminophenyl)-2-morpholin-4-ylpurin-9-yl]ethyl acetate is CC(=O)OCCn1cnc2c(-c3ccc(N)cc3)nc(N3CCOCC3)nc21.Nc1ccc(-c2nc(N3CCOCC3)nc3c2ncn3CCO)cc1.
What is the InChIKey of 2-[6-(4-aminophenyl)-2-morpholin-4-ylpurin-9-yl]ethanol;2-[6-(4-aminophenyl)-2-morpholin-4-ylpurin-9-yl]ethyl acetate?
The InChIKey is GYGYAUXHOLKBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O3.C17H20N6O2/c1-13(26)28-11-8-25-12-21-17-16(14-2-4-15(20)5-3-14)22-19(23-18(17)25)24-6-9-27-10-7-24;18-13-3-1-12(2-4-13)14-15-16(23(5-8-24)11-19-15)21-17(20-14)22-6-9-25-10-7-22/h2-5,12H,6-11,20H2,1H3;1-4,11,24H,5-10,18H2.
What are the key properties of 2-[6-(4-aminophenyl)-2-morpholin-4-ylpurin-9-yl]ethanol;2-[6-(4-aminophenyl)-2-morpholin-4-ylpurin-9-yl]ethyl acetate?
2-[6-(4-aminophenyl)-2-morpholin-4-ylpurin-9-yl]ethanol;2-[6-(4-aminophenyl)-2-morpholin-4-ylpurin-9-yl]ethyl acetate has a molecular weight of 722.81 g/mol, XLogP of 2.38, 9 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-aminophenyl)-2-morpholin-4-ylpurin-9-yl]ethanol;2-[6-(4-aminophenyl)-2-morpholin-4-ylpurin-9-yl]ethyl acetate is sourced from PubChem (CID 158402532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).