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

C27H32N10O — CID 117090426

IUPAC1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-(pyrimidin-2-ylamino)purin-9-yl]ethyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCn1cnc2c(NC3CCN(Cc4ccccc4)CC3)nc(Nc3ncccn3)nc21
InChIInChI=1S/C27H32N10O/c38-22-8-4-13-36(22)16-17-37-19-30-23-24(32-27(33-25(23)37)34-26-28-11-5-12-29-26)31-21-9-14-35(15-10-21)18-20-6-2-1-3-7-20/h1-3,5-7,11-12,19,21H,4,8-10,13-18H2,(H2,28,29,31,32,33,34)
InChIKeySOIZMVATBZMXMX-UHFFFAOYSA-N
MW512.62 g/mol
LogP3.06
Rot. Bonds9

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

1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-(pyrimidin-2-ylamino)purin-9-yl]ethyl]pyrrolidin-2-one (PubChem CID 117090426) 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-(pyrimidin-2-ylamino)purin-9-yl]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-(pyrimidin-2-ylamino)purin-9-yl]ethyl]pyrrolidin-2-one
PubChem CID117090426
Molecular FormulaC27H32N10O
Molecular Weight512.62 g/mol
Exact Mass512.28
IUPAC Name1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-(pyrimidin-2-ylamino)purin-9-yl]ethyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCn1cnc2c(NC3CCN(Cc4ccccc4)CC3)nc(Nc3ncccn3)nc21
InChIInChI=1S/C27H32N10O/c38-22-8-4-13-36(22)16-17-37-19-30-23-24(32-27(33-25(23)37)34-26-28-11-5-12-29-26)31-21-9-14-35(15-10-21)18-20-6-2-1-3-7-20/h1-3,5-7,11-12,19,21H,4,8-10,13-18H2,(H2,28,29,31,32,33,34)
InChIKeySOIZMVATBZMXMX-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-(pyrimidin-2-ylamino)purin-9-yl]ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-(pyrimidin-2-ylamino)purin-9-yl]ethyl]pyrrolidin-2-one (CID 117090426) is 1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-(pyrimidin-2-ylamino)purin-9-yl]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-(pyrimidin-2-ylamino)purin-9-yl]ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-(pyrimidin-2-ylamino)purin-9-yl]ethyl]pyrrolidin-2-one is O=C1CCCN1CCn1cnc2c(NC3CCN(Cc4ccccc4)CC3)nc(Nc3ncccn3)nc21.
What is the InChIKey of 1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-(pyrimidin-2-ylamino)purin-9-yl]ethyl]pyrrolidin-2-one?
The InChIKey is SOIZMVATBZMXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N10O/c38-22-8-4-13-36(22)16-17-37-19-30-23-24(32-27(33-25(23)37)34-26-28-11-5-12-29-26)31-21-9-14-35(15-10-21)18-20-6-2-1-3-7-20/h1-3,5-7,11-12,19,21H,4,8-10,13-18H2,(H2,28,29,31,32,33,34).
What are the key properties of 1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-(pyrimidin-2-ylamino)purin-9-yl]ethyl]pyrrolidin-2-one?
1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-(pyrimidin-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-(pyrimidin-2-ylamino)purin-9-yl]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 117090426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).