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

C28H33N9O — CID 117090240

IUPAC1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-(pyridin-4-ylamino)purin-9-yl]ethyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCn1cnc2c(NC3CCN(Cc4ccccc4)CC3)nc(Nc3ccncc3)nc21
InChIInChI=1S/C28H33N9O/c38-24-7-4-14-36(24)17-18-37-20-30-25-26(33-28(34-27(25)37)32-22-8-12-29-13-9-22)31-23-10-15-35(16-11-23)19-21-5-2-1-3-6-21/h1-3,5-6,8-9,12-13,20,23H,4,7,10-11,14-19H2,(H2,29,31,32,33,34)
InChIKeyDGZNGIJKMBDGTK-UHFFFAOYSA-N
MW511.63 g/mol
LogP3.66
Rot. Bonds9

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

1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-(pyridin-4-ylamino)purin-9-yl]ethyl]pyrrolidin-2-one (PubChem CID 117090240) has the molecular formula C28H33N9O and a molecular weight of 511.63 g/mol. Its IUPAC name is 1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-(pyridin-4-ylamino)purin-9-yl]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-(pyridin-4-ylamino)purin-9-yl]ethyl]pyrrolidin-2-one
PubChem CID117090240
Molecular FormulaC28H33N9O
Molecular Weight511.63 g/mol
Exact Mass511.28
IUPAC Name1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-(pyridin-4-ylamino)purin-9-yl]ethyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCn1cnc2c(NC3CCN(Cc4ccccc4)CC3)nc(Nc3ccncc3)nc21
InChIInChI=1S/C28H33N9O/c38-24-7-4-14-36(24)17-18-37-20-30-25-26(33-28(34-27(25)37)32-22-8-12-29-13-9-22)31-23-10-15-35(16-11-23)19-21-5-2-1-3-6-21/h1-3,5-6,8-9,12-13,20,23H,4,7,10-11,14-19H2,(H2,29,31,32,33,34)
InChIKeyDGZNGIJKMBDGTK-UHFFFAOYSA-N
XLogP3.66
TPSA104.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.63
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-(pyridin-4-ylamino)purin-9-yl]ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-(pyridin-4-ylamino)purin-9-yl]ethyl]pyrrolidin-2-one (CID 117090240) is 1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-(pyridin-4-ylamino)purin-9-yl]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-(pyridin-4-ylamino)purin-9-yl]ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-(pyridin-4-ylamino)purin-9-yl]ethyl]pyrrolidin-2-one is O=C1CCCN1CCn1cnc2c(NC3CCN(Cc4ccccc4)CC3)nc(Nc3ccncc3)nc21.
What is the InChIKey of 1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-(pyridin-4-ylamino)purin-9-yl]ethyl]pyrrolidin-2-one?
The InChIKey is DGZNGIJKMBDGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N9O/c38-24-7-4-14-36(24)17-18-37-20-30-25-26(33-28(34-27(25)37)32-22-8-12-29-13-9-22)31-23-10-15-35(16-11-23)19-21-5-2-1-3-6-21/h1-3,5-6,8-9,12-13,20,23H,4,7,10-11,14-19H2,(H2,29,31,32,33,34).
What are the key properties of 1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-(pyridin-4-ylamino)purin-9-yl]ethyl]pyrrolidin-2-one?
1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-(pyridin-4-ylamino)purin-9-yl]ethyl]pyrrolidin-2-one has a molecular weight of 511.63 g/mol, XLogP of 3.66, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-(pyridin-4-ylamino)purin-9-yl]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 117090240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).