1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-(pyrazin-2-ylamino)purin-9-yl]ethyl]pyrrolidin-2-one

C27H32N10O — CID 117085438

IUPAC1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-(pyrazin-2-ylamino)purin-9-yl]ethyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCn1cnc2c(NC3CCN(Cc4ccccc4)CC3)nc(Nc3cnccn3)nc21
InChIInChI=1S/C27H32N10O/c38-23-7-4-12-36(23)15-16-37-19-30-24-25(33-27(34-26(24)37)32-22-17-28-10-11-29-22)31-21-8-13-35(14-9-21)18-20-5-2-1-3-6-20/h1-3,5-6,10-11,17,19,21H,4,7-9,12-16,18H2,(H2,29,31,32,33,34)
InChIKeyMXXLHWFYQLXJGF-UHFFFAOYSA-N
MW512.62 g/mol
LogP3.06
Rot. Bonds9

About 1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-(pyrazin-2-ylamino)purin-9-yl]ethyl]pyrrolidin-2-one

1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-(pyrazin-2-ylamino)purin-9-yl]ethyl]pyrrolidin-2-one (PubChem CID 117085438) has the molecular formula C27H32N10O and a molecular weight of 512.62 g/mol. Its IUPAC name is 1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-(pyrazin-2-ylamino)purin-9-yl]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-(pyrazin-2-ylamino)purin-9-yl]ethyl]pyrrolidin-2-one
PubChem CID117085438
Molecular FormulaC27H32N10O
Molecular Weight512.62 g/mol
Exact Mass512.28
IUPAC Name1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-(pyrazin-2-ylamino)purin-9-yl]ethyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCn1cnc2c(NC3CCN(Cc4ccccc4)CC3)nc(Nc3cnccn3)nc21
InChIInChI=1S/C27H32N10O/c38-23-7-4-12-36(23)15-16-37-19-30-24-25(33-27(34-26(24)37)32-22-17-28-10-11-29-22)31-21-8-13-35(14-9-21)18-20-5-2-1-3-6-20/h1-3,5-6,10-11,17,19,21H,4,7-9,12-16,18H2,(H2,29,31,32,33,34)
InChIKeyMXXLHWFYQLXJGF-UHFFFAOYSA-N
XLogP3.06
TPSA116.99 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.62
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-(pyrazin-2-ylamino)purin-9-yl]ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-(pyrazin-2-ylamino)purin-9-yl]ethyl]pyrrolidin-2-one (CID 117085438) is 1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-(pyrazin-2-ylamino)purin-9-yl]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-(pyrazin-2-ylamino)purin-9-yl]ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-(pyrazin-2-ylamino)purin-9-yl]ethyl]pyrrolidin-2-one is O=C1CCCN1CCn1cnc2c(NC3CCN(Cc4ccccc4)CC3)nc(Nc3cnccn3)nc21.
What is the InChIKey of 1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-(pyrazin-2-ylamino)purin-9-yl]ethyl]pyrrolidin-2-one?
The InChIKey is MXXLHWFYQLXJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N10O/c38-23-7-4-12-36(23)15-16-37-19-30-24-25(33-27(34-26(24)37)32-22-17-28-10-11-29-22)31-21-8-13-35(14-9-21)18-20-5-2-1-3-6-20/h1-3,5-6,10-11,17,19,21H,4,7-9,12-16,18H2,(H2,29,31,32,33,34).
What are the key properties of 1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-(pyrazin-2-ylamino)purin-9-yl]ethyl]pyrrolidin-2-one?
1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-(pyrazin-2-ylamino)purin-9-yl]ethyl]pyrrolidin-2-one has a molecular weight of 512.62 g/mol, XLogP of 3.06, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-(pyrazin-2-ylamino)purin-9-yl]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 117085438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).