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

C29H35N9O — CID 117080161

IUPAC1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-(pyridin-3-ylmethylamino)purin-9-yl]ethyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCn1cnc2c(NC3CCN(Cc4ccccc4)CC3)nc(NCc3cccnc3)nc21
InChIInChI=1S/C29H35N9O/c39-25-9-5-13-37(25)16-17-38-21-32-26-27(34-29(35-28(26)38)31-19-23-8-4-12-30-18-23)33-24-10-14-36(15-11-24)20-22-6-2-1-3-7-22/h1-4,6-8,12,18,21,24H,5,9-11,13-17,19-20H2,(H2,31,33,34,35)
InChIKeyHQLRPRIKZKYQAX-UHFFFAOYSA-N
MW525.66 g/mol
LogP3.53
Rot. Bonds10

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

1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-(pyridin-3-ylmethylamino)purin-9-yl]ethyl]pyrrolidin-2-one (PubChem CID 117080161) has the molecular formula C29H35N9O and a molecular weight of 525.66 g/mol. Its IUPAC name is 1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-(pyridin-3-ylmethylamino)purin-9-yl]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-(pyridin-3-ylmethylamino)purin-9-yl]ethyl]pyrrolidin-2-one
PubChem CID117080161
Molecular FormulaC29H35N9O
Molecular Weight525.66 g/mol
Exact Mass525.30
IUPAC Name1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-(pyridin-3-ylmethylamino)purin-9-yl]ethyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCn1cnc2c(NC3CCN(Cc4ccccc4)CC3)nc(NCc3cccnc3)nc21
InChIInChI=1S/C29H35N9O/c39-25-9-5-13-37(25)16-17-38-21-32-26-27(34-29(35-28(26)38)31-19-23-8-4-12-30-18-23)33-24-10-14-36(15-11-24)20-22-6-2-1-3-7-22/h1-4,6-8,12,18,21,24H,5,9-11,13-17,19-20H2,(H2,31,33,34,35)
InChIKeyHQLRPRIKZKYQAX-UHFFFAOYSA-N
XLogP3.53
TPSA104.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.66
LogP ≤ 53.53
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-3-ylmethylamino)purin-9-yl]ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-(pyridin-3-ylmethylamino)purin-9-yl]ethyl]pyrrolidin-2-one (CID 117080161) is 1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-(pyridin-3-ylmethylamino)purin-9-yl]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-(pyridin-3-ylmethylamino)purin-9-yl]ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-(pyridin-3-ylmethylamino)purin-9-yl]ethyl]pyrrolidin-2-one is O=C1CCCN1CCn1cnc2c(NC3CCN(Cc4ccccc4)CC3)nc(NCc3cccnc3)nc21.
What is the InChIKey of 1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-(pyridin-3-ylmethylamino)purin-9-yl]ethyl]pyrrolidin-2-one?
The InChIKey is HQLRPRIKZKYQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N9O/c39-25-9-5-13-37(25)16-17-38-21-32-26-27(34-29(35-28(26)38)31-19-23-8-4-12-30-18-23)33-24-10-14-36(15-11-24)20-22-6-2-1-3-7-22/h1-4,6-8,12,18,21,24H,5,9-11,13-17,19-20H2,(H2,31,33,34,35).
What are the key properties of 1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-(pyridin-3-ylmethylamino)purin-9-yl]ethyl]pyrrolidin-2-one?
1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-(pyridin-3-ylmethylamino)purin-9-yl]ethyl]pyrrolidin-2-one has a molecular weight of 525.66 g/mol, XLogP of 3.53, 10 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-3-ylmethylamino)purin-9-yl]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 117080161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).