1-[2-[6-(2-morpholin-4-ylethylamino)-2-(6-morpholin-4-yl-3-pyridinyl)purin-9-yl]ethyl]pyrrolidin-2-one

C26H35N9O3 — CID 117084846

IUPAC1-[2-[6-(2-morpholin-4-ylethylamino)-2-(6-morpholin-4-yl-3-pyridinyl)purin-9-yl]ethyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCn1cnc2c(NCCN3CCOCC3)nc(-c3ccc(N4CCOCC4)nc3)nc21
InChIInChI=1S/C26H35N9O3/c36-22-2-1-6-34(22)8-9-35-19-29-23-25(27-5-7-32-10-14-37-15-11-32)30-24(31-26(23)35)20-3-4-21(28-18-20)33-12-16-38-17-13-33/h3-4,18-19H,1-2,5-17H2,(H,27,30,31)
InChIKeyTXWDNWYVBIYNMP-UHFFFAOYSA-N
MW521.63 g/mol
LogP1.09
Rot. Bonds9

About 1-[2-[6-(2-morpholin-4-ylethylamino)-2-(6-morpholin-4-yl-3-pyridinyl)purin-9-yl]ethyl]pyrrolidin-2-one

1-[2-[6-(2-morpholin-4-ylethylamino)-2-(6-morpholin-4-yl-3-pyridinyl)purin-9-yl]ethyl]pyrrolidin-2-one (PubChem CID 117084846) has the molecular formula C26H35N9O3 and a molecular weight of 521.63 g/mol. Its IUPAC name is 1-[2-[6-(2-morpholin-4-ylethylamino)-2-(6-morpholin-4-yl-3-pyridinyl)purin-9-yl]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[6-(2-morpholin-4-ylethylamino)-2-(6-morpholin-4-yl-3-pyridinyl)purin-9-yl]ethyl]pyrrolidin-2-one
PubChem CID117084846
Molecular FormulaC26H35N9O3
Molecular Weight521.63 g/mol
Exact Mass521.29
IUPAC Name1-[2-[6-(2-morpholin-4-ylethylamino)-2-(6-morpholin-4-yl-3-pyridinyl)purin-9-yl]ethyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCn1cnc2c(NCCN3CCOCC3)nc(-c3ccc(N4CCOCC4)nc3)nc21
InChIInChI=1S/C26H35N9O3/c36-22-2-1-6-34(22)8-9-35-19-29-23-25(27-5-7-32-10-14-37-15-11-32)30-24(31-26(23)35)20-3-4-21(28-18-20)33-12-16-38-17-13-33/h3-4,18-19H,1-2,5-17H2,(H,27,30,31)
InChIKeyTXWDNWYVBIYNMP-UHFFFAOYSA-N
XLogP1.09
TPSA113.77 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.63
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-(2-morpholin-4-ylethylamino)-2-(6-morpholin-4-yl-3-pyridinyl)purin-9-yl]ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[6-(2-morpholin-4-ylethylamino)-2-(6-morpholin-4-yl-3-pyridinyl)purin-9-yl]ethyl]pyrrolidin-2-one (CID 117084846) is 1-[2-[6-(2-morpholin-4-ylethylamino)-2-(6-morpholin-4-yl-3-pyridinyl)purin-9-yl]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[6-(2-morpholin-4-ylethylamino)-2-(6-morpholin-4-yl-3-pyridinyl)purin-9-yl]ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[6-(2-morpholin-4-ylethylamino)-2-(6-morpholin-4-yl-3-pyridinyl)purin-9-yl]ethyl]pyrrolidin-2-one is O=C1CCCN1CCn1cnc2c(NCCN3CCOCC3)nc(-c3ccc(N4CCOCC4)nc3)nc21.
What is the InChIKey of 1-[2-[6-(2-morpholin-4-ylethylamino)-2-(6-morpholin-4-yl-3-pyridinyl)purin-9-yl]ethyl]pyrrolidin-2-one?
The InChIKey is TXWDNWYVBIYNMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N9O3/c36-22-2-1-6-34(22)8-9-35-19-29-23-25(27-5-7-32-10-14-37-15-11-32)30-24(31-26(23)35)20-3-4-21(28-18-20)33-12-16-38-17-13-33/h3-4,18-19H,1-2,5-17H2,(H,27,30,31).
What are the key properties of 1-[2-[6-(2-morpholin-4-ylethylamino)-2-(6-morpholin-4-yl-3-pyridinyl)purin-9-yl]ethyl]pyrrolidin-2-one?
1-[2-[6-(2-morpholin-4-ylethylamino)-2-(6-morpholin-4-yl-3-pyridinyl)purin-9-yl]ethyl]pyrrolidin-2-one has a molecular weight of 521.63 g/mol, XLogP of 1.09, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[6-(2-morpholin-4-ylethylamino)-2-(6-morpholin-4-yl-3-pyridinyl)purin-9-yl]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 117084846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).