1-[2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(pyridin-3-ylmethylamino)purin-9-yl]ethyl]pyrrolidin-2-one

C29H33N9O3 — CID 117090493

IUPAC1-[2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(pyridin-3-ylmethylamino)purin-9-yl]ethyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCn1cnc2c(NCc3cccnc3)nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc21
InChIInChI=1S/C29H33N9O3/c39-25-4-2-8-36(25)13-14-38-19-32-26-27(31-17-22-3-1-7-30-16-22)33-29(34-28(26)38)37-11-9-35(10-12-37)18-21-5-6-23-24(15-21)41-20-40-23/h1,3,5-7,15-16,19H,2,4,8-14,17-18,20H2,(H,31,33,34)
InChIKeyWNLYXGBGTLMWPQ-UHFFFAOYSA-N
MW555.64 g/mol
LogP2.51
Rot. Bonds9

About 1-[2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(pyridin-3-ylmethylamino)purin-9-yl]ethyl]pyrrolidin-2-one

1-[2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(pyridin-3-ylmethylamino)purin-9-yl]ethyl]pyrrolidin-2-one (PubChem CID 117090493) has the molecular formula C29H33N9O3 and a molecular weight of 555.64 g/mol. Its IUPAC name is 1-[2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(pyridin-3-ylmethylamino)purin-9-yl]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(pyridin-3-ylmethylamino)purin-9-yl]ethyl]pyrrolidin-2-one
PubChem CID117090493
Molecular FormulaC29H33N9O3
Molecular Weight555.64 g/mol
Exact Mass555.27
IUPAC Name1-[2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(pyridin-3-ylmethylamino)purin-9-yl]ethyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCn1cnc2c(NCc3cccnc3)nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc21
InChIInChI=1S/C29H33N9O3/c39-25-4-2-8-36(25)13-14-38-19-32-26-27(31-17-22-3-1-7-30-16-22)33-29(34-28(26)38)37-11-9-35(10-12-37)18-21-5-6-23-24(15-21)41-20-40-23/h1,3,5-7,15-16,19H,2,4,8-14,17-18,20H2,(H,31,33,34)
InChIKeyWNLYXGBGTLMWPQ-UHFFFAOYSA-N
XLogP2.51
TPSA113.77 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.64
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(pyridin-3-ylmethylamino)purin-9-yl]ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(pyridin-3-ylmethylamino)purin-9-yl]ethyl]pyrrolidin-2-one (CID 117090493) is 1-[2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(pyridin-3-ylmethylamino)purin-9-yl]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(pyridin-3-ylmethylamino)purin-9-yl]ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(pyridin-3-ylmethylamino)purin-9-yl]ethyl]pyrrolidin-2-one is O=C1CCCN1CCn1cnc2c(NCc3cccnc3)nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc21.
What is the InChIKey of 1-[2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(pyridin-3-ylmethylamino)purin-9-yl]ethyl]pyrrolidin-2-one?
The InChIKey is WNLYXGBGTLMWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N9O3/c39-25-4-2-8-36(25)13-14-38-19-32-26-27(31-17-22-3-1-7-30-16-22)33-29(34-28(26)38)37-11-9-35(10-12-37)18-21-5-6-23-24(15-21)41-20-40-23/h1,3,5-7,15-16,19H,2,4,8-14,17-18,20H2,(H,31,33,34).
What are the key properties of 1-[2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(pyridin-3-ylmethylamino)purin-9-yl]ethyl]pyrrolidin-2-one?
1-[2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(pyridin-3-ylmethylamino)purin-9-yl]ethyl]pyrrolidin-2-one has a molecular weight of 555.64 g/mol, XLogP of 2.51, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(pyridin-3-ylmethylamino)purin-9-yl]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 117090493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).