1-[2-[6-[2-(4-hydroxyphenyl)ethylamino]-2-(4-morpholin-4-ylpiperidin-1-yl)purin-9-yl]ethyl]pyrrolidin-2-one

C28H38N8O3 — CID 117079092

IUPAC1-[2-[6-[2-(4-hydroxyphenyl)ethylamino]-2-(4-morpholin-4-ylpiperidin-1-yl)purin-9-yl]ethyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCn1cnc2c(NCCc3ccc(O)cc3)nc(N3CCC(N4CCOCC4)CC3)nc21
InChIInChI=1S/C28H38N8O3/c37-23-5-3-21(4-6-23)7-10-29-26-25-27(36(20-30-25)15-14-34-11-1-2-24(34)38)32-28(31-26)35-12-8-22(9-13-35)33-16-18-39-19-17-33/h3-6,20,22,37H,1-2,7-19H2,(H,29,31,32)
InChIKeyYYVFIOFQKSUGQE-UHFFFAOYSA-N
MW534.67 g/mol
LogP2.11
Rot. Bonds9

About 1-[2-[6-[2-(4-hydroxyphenyl)ethylamino]-2-(4-morpholin-4-ylpiperidin-1-yl)purin-9-yl]ethyl]pyrrolidin-2-one

1-[2-[6-[2-(4-hydroxyphenyl)ethylamino]-2-(4-morpholin-4-ylpiperidin-1-yl)purin-9-yl]ethyl]pyrrolidin-2-one (PubChem CID 117079092) has the molecular formula C28H38N8O3 and a molecular weight of 534.67 g/mol. Its IUPAC name is 1-[2-[6-[2-(4-hydroxyphenyl)ethylamino]-2-(4-morpholin-4-ylpiperidin-1-yl)purin-9-yl]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[6-[2-(4-hydroxyphenyl)ethylamino]-2-(4-morpholin-4-ylpiperidin-1-yl)purin-9-yl]ethyl]pyrrolidin-2-one
PubChem CID117079092
Molecular FormulaC28H38N8O3
Molecular Weight534.67 g/mol
Exact Mass534.31
IUPAC Name1-[2-[6-[2-(4-hydroxyphenyl)ethylamino]-2-(4-morpholin-4-ylpiperidin-1-yl)purin-9-yl]ethyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCn1cnc2c(NCCc3ccc(O)cc3)nc(N3CCC(N4CCOCC4)CC3)nc21
InChIInChI=1S/C28H38N8O3/c37-23-5-3-21(4-6-23)7-10-29-26-25-27(36(20-30-25)15-14-34-11-1-2-24(34)38)32-28(31-26)35-12-8-22(9-13-35)33-16-18-39-19-17-33/h3-6,20,22,37H,1-2,7-19H2,(H,29,31,32)
InChIKeyYYVFIOFQKSUGQE-UHFFFAOYSA-N
XLogP2.11
TPSA111.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.67
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

1-[2-[6-[2-(4-hydroxyphenyl)ethylamino]-2-(pyrimidin-4-ylamino)purin-9-yl]ethyl]pyrrolidin-2-one
CID 117086525
1-[3-[[2-morpholin-4-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]propyl]pyrrolidin-2-one
CID 117082932
9-cyclohexyl-N-(2-morpholin-4-ylethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)purin-6-amine
CID 117085252
1-[2-[6-(4-morpholin-4-ylanilino)-2-(2-morpholin-4-ylethylamino)purin-9-yl]ethyl]pyrrolidin-2-one
CID 117083487
N,N-diethyl-1-[6-(2-hydroxyethylamino)-9-[2-(2-oxopyrrolidin-1-yl)ethyl]purin-2-yl]piperidine-3-carboxamide
CID 117082572
1-[2-[6-(4-morpholin-4-ylanilino)-2-(pyrimidin-2-ylamino)purin-9-yl]ethyl]pyrrolidin-2-one
CID 117079279
1-[2-[2-(3-acetylphenyl)-6-[2-(4-methoxyphenyl)ethylamino]purin-9-yl]ethyl]pyrrolidin-2-one
CID 117086122
N-[2-(4-morpholin-4-ylpiperidin-1-yl)-9-phenylpurin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 117085150
1-[2-[2-chloro-6-(propylamino)purin-9-yl]ethyl]pyrrolidin-2-one
CID 117082328
4-[2-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol
CID 117079048
9-cyclohexyl-2-morpholin-4-yl-N-(2-morpholin-4-ylethyl)purin-6-amine
CID 117084130
1-[3-[[9-[2-(2-oxopyrrolidin-1-yl)ethyl]-2-(pyrimidin-4-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one
CID 117084307

Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-[2-(4-hydroxyphenyl)ethylamino]-2-(4-morpholin-4-ylpiperidin-1-yl)purin-9-yl]ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[6-[2-(4-hydroxyphenyl)ethylamino]-2-(4-morpholin-4-ylpiperidin-1-yl)purin-9-yl]ethyl]pyrrolidin-2-one (CID 117079092) is 1-[2-[6-[2-(4-hydroxyphenyl)ethylamino]-2-(4-morpholin-4-ylpiperidin-1-yl)purin-9-yl]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[6-[2-(4-hydroxyphenyl)ethylamino]-2-(4-morpholin-4-ylpiperidin-1-yl)purin-9-yl]ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[6-[2-(4-hydroxyphenyl)ethylamino]-2-(4-morpholin-4-ylpiperidin-1-yl)purin-9-yl]ethyl]pyrrolidin-2-one is O=C1CCCN1CCn1cnc2c(NCCc3ccc(O)cc3)nc(N3CCC(N4CCOCC4)CC3)nc21.
What is the InChIKey of 1-[2-[6-[2-(4-hydroxyphenyl)ethylamino]-2-(4-morpholin-4-ylpiperidin-1-yl)purin-9-yl]ethyl]pyrrolidin-2-one?
The InChIKey is YYVFIOFQKSUGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N8O3/c37-23-5-3-21(4-6-23)7-10-29-26-25-27(36(20-30-25)15-14-34-11-1-2-24(34)38)32-28(31-26)35-12-8-22(9-13-35)33-16-18-39-19-17-33/h3-6,20,22,37H,1-2,7-19H2,(H,29,31,32).
What are the key properties of 1-[2-[6-[2-(4-hydroxyphenyl)ethylamino]-2-(4-morpholin-4-ylpiperidin-1-yl)purin-9-yl]ethyl]pyrrolidin-2-one?
1-[2-[6-[2-(4-hydroxyphenyl)ethylamino]-2-(4-morpholin-4-ylpiperidin-1-yl)purin-9-yl]ethyl]pyrrolidin-2-one has a molecular weight of 534.67 g/mol, XLogP of 2.11, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[6-[2-(4-hydroxyphenyl)ethylamino]-2-(4-morpholin-4-ylpiperidin-1-yl)purin-9-yl]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 117079092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).