1-[2-[2-(4-morpholin-4-ylpiperidin-1-yl)-6-(pyridin-3-ylmethylamino)purin-9-yl]ethyl]pyrrolidin-2-one

C26H35N9O2 — CID 117090916

IUPAC1-[2-[2-(4-morpholin-4-ylpiperidin-1-yl)-6-(pyridin-3-ylmethylamino)purin-9-yl]ethyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCn1cnc2c(NCc3cccnc3)nc(N3CCC(N4CCOCC4)CC3)nc21
InChIInChI=1S/C26H35N9O2/c36-22-4-2-8-33(22)11-12-35-19-29-23-24(28-18-20-3-1-7-27-17-20)30-26(31-25(23)35)34-9-5-21(6-10-34)32-13-15-37-16-14-32/h1,3,7,17,19,21H,2,4-6,8-16,18H2,(H,28,30,31)
InChIKeyUEGVOSYUJSRDCY-UHFFFAOYSA-N
MW505.63 g/mol
LogP1.76
Rot. Bonds8

About 1-[2-[2-(4-morpholin-4-ylpiperidin-1-yl)-6-(pyridin-3-ylmethylamino)purin-9-yl]ethyl]pyrrolidin-2-one

1-[2-[2-(4-morpholin-4-ylpiperidin-1-yl)-6-(pyridin-3-ylmethylamino)purin-9-yl]ethyl]pyrrolidin-2-one (PubChem CID 117090916) has the molecular formula C26H35N9O2 and a molecular weight of 505.63 g/mol. Its IUPAC name is 1-[2-[2-(4-morpholin-4-ylpiperidin-1-yl)-6-(pyridin-3-ylmethylamino)purin-9-yl]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[2-(4-morpholin-4-ylpiperidin-1-yl)-6-(pyridin-3-ylmethylamino)purin-9-yl]ethyl]pyrrolidin-2-one
PubChem CID117090916
Molecular FormulaC26H35N9O2
Molecular Weight505.63 g/mol
Exact Mass505.29
IUPAC Name1-[2-[2-(4-morpholin-4-ylpiperidin-1-yl)-6-(pyridin-3-ylmethylamino)purin-9-yl]ethyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCn1cnc2c(NCc3cccnc3)nc(N3CCC(N4CCOCC4)CC3)nc21
InChIInChI=1S/C26H35N9O2/c36-22-4-2-8-33(22)11-12-35-19-29-23-24(28-18-20-3-1-7-27-17-20)30-26(31-25(23)35)34-9-5-21(6-10-34)32-13-15-37-16-14-32/h1,3,7,17,19,21H,2,4-6,8-16,18H2,(H,28,30,31)
InChIKeyUEGVOSYUJSRDCY-UHFFFAOYSA-N
XLogP1.76
TPSA104.54 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.63
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(4-morpholin-4-ylpiperidin-1-yl)-6-(pyridin-3-ylmethylamino)purin-9-yl]ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[2-(4-morpholin-4-ylpiperidin-1-yl)-6-(pyridin-3-ylmethylamino)purin-9-yl]ethyl]pyrrolidin-2-one (CID 117090916) is 1-[2-[2-(4-morpholin-4-ylpiperidin-1-yl)-6-(pyridin-3-ylmethylamino)purin-9-yl]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[2-(4-morpholin-4-ylpiperidin-1-yl)-6-(pyridin-3-ylmethylamino)purin-9-yl]ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[2-(4-morpholin-4-ylpiperidin-1-yl)-6-(pyridin-3-ylmethylamino)purin-9-yl]ethyl]pyrrolidin-2-one is O=C1CCCN1CCn1cnc2c(NCc3cccnc3)nc(N3CCC(N4CCOCC4)CC3)nc21.
What is the InChIKey of 1-[2-[2-(4-morpholin-4-ylpiperidin-1-yl)-6-(pyridin-3-ylmethylamino)purin-9-yl]ethyl]pyrrolidin-2-one?
The InChIKey is UEGVOSYUJSRDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N9O2/c36-22-4-2-8-33(22)11-12-35-19-29-23-24(28-18-20-3-1-7-27-17-20)30-26(31-25(23)35)34-9-5-21(6-10-34)32-13-15-37-16-14-32/h1,3,7,17,19,21H,2,4-6,8-16,18H2,(H,28,30,31).
What are the key properties of 1-[2-[2-(4-morpholin-4-ylpiperidin-1-yl)-6-(pyridin-3-ylmethylamino)purin-9-yl]ethyl]pyrrolidin-2-one?
1-[2-[2-(4-morpholin-4-ylpiperidin-1-yl)-6-(pyridin-3-ylmethylamino)purin-9-yl]ethyl]pyrrolidin-2-one has a molecular weight of 505.63 g/mol, XLogP of 1.76, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(4-morpholin-4-ylpiperidin-1-yl)-6-(pyridin-3-ylmethylamino)purin-9-yl]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 117090916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).