1-[2-[6-[2-[di(propan-2-yl)amino]ethylamino]-2-(6-morpholin-4-yl-3-pyridinyl)purin-9-yl]ethyl]pyrrolidin-2-one

C28H41N9O2 — CID 117079159

IUPAC1-[2-[6-[2-[di(propan-2-yl)amino]ethylamino]-2-(6-morpholin-4-yl-3-pyridinyl)purin-9-yl]ethyl]pyrrolidin-2-one
SMILESCC(C)N(CCNc1nc(-c2ccc(N3CCOCC3)nc2)nc2c1ncn2CCN1CCCC1=O)C(C)C
InChIInChI=1S/C28H41N9O2/c1-20(2)37(21(3)4)11-9-29-27-25-28(36(19-31-25)13-12-35-10-5-6-24(35)38)33-26(32-27)22-7-8-23(30-18-22)34-14-16-39-17-15-34/h7-8,18-21H,5-6,9-17H2,1-4H3,(H,29,32,33)
InChIKeyZAGLALKOLNRJAP-UHFFFAOYSA-N
MW535.70 g/mol
LogP2.88
Rot. Bonds11

About 1-[2-[6-[2-[di(propan-2-yl)amino]ethylamino]-2-(6-morpholin-4-yl-3-pyridinyl)purin-9-yl]ethyl]pyrrolidin-2-one

1-[2-[6-[2-[di(propan-2-yl)amino]ethylamino]-2-(6-morpholin-4-yl-3-pyridinyl)purin-9-yl]ethyl]pyrrolidin-2-one (PubChem CID 117079159) has the molecular formula C28H41N9O2 and a molecular weight of 535.70 g/mol. Its IUPAC name is 1-[2-[6-[2-[di(propan-2-yl)amino]ethylamino]-2-(6-morpholin-4-yl-3-pyridinyl)purin-9-yl]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[6-[2-[di(propan-2-yl)amino]ethylamino]-2-(6-morpholin-4-yl-3-pyridinyl)purin-9-yl]ethyl]pyrrolidin-2-one
PubChem CID117079159
Molecular FormulaC28H41N9O2
Molecular Weight535.70 g/mol
Exact Mass535.34
IUPAC Name1-[2-[6-[2-[di(propan-2-yl)amino]ethylamino]-2-(6-morpholin-4-yl-3-pyridinyl)purin-9-yl]ethyl]pyrrolidin-2-one
SMILESCC(C)N(CCNc1nc(-c2ccc(N3CCOCC3)nc2)nc2c1ncn2CCN1CCCC1=O)C(C)C
InChIInChI=1S/C28H41N9O2/c1-20(2)37(21(3)4)11-9-29-27-25-28(36(19-31-25)13-12-35-10-5-6-24(35)38)33-26(32-27)22-7-8-23(30-18-22)34-14-16-39-17-15-34/h7-8,18-21H,5-6,9-17H2,1-4H3,(H,29,32,33)
InChIKeyZAGLALKOLNRJAP-UHFFFAOYSA-N
XLogP2.88
TPSA104.54 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.70
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-[2-[di(propan-2-yl)amino]ethylamino]-2-(6-morpholin-4-yl-3-pyridinyl)purin-9-yl]ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[6-[2-[di(propan-2-yl)amino]ethylamino]-2-(6-morpholin-4-yl-3-pyridinyl)purin-9-yl]ethyl]pyrrolidin-2-one (CID 117079159) is 1-[2-[6-[2-[di(propan-2-yl)amino]ethylamino]-2-(6-morpholin-4-yl-3-pyridinyl)purin-9-yl]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[6-[2-[di(propan-2-yl)amino]ethylamino]-2-(6-morpholin-4-yl-3-pyridinyl)purin-9-yl]ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[6-[2-[di(propan-2-yl)amino]ethylamino]-2-(6-morpholin-4-yl-3-pyridinyl)purin-9-yl]ethyl]pyrrolidin-2-one is CC(C)N(CCNc1nc(-c2ccc(N3CCOCC3)nc2)nc2c1ncn2CCN1CCCC1=O)C(C)C.
What is the InChIKey of 1-[2-[6-[2-[di(propan-2-yl)amino]ethylamino]-2-(6-morpholin-4-yl-3-pyridinyl)purin-9-yl]ethyl]pyrrolidin-2-one?
The InChIKey is ZAGLALKOLNRJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N9O2/c1-20(2)37(21(3)4)11-9-29-27-25-28(36(19-31-25)13-12-35-10-5-6-24(35)38)33-26(32-27)22-7-8-23(30-18-22)34-14-16-39-17-15-34/h7-8,18-21H,5-6,9-17H2,1-4H3,(H,29,32,33).
What are the key properties of 1-[2-[6-[2-[di(propan-2-yl)amino]ethylamino]-2-(6-morpholin-4-yl-3-pyridinyl)purin-9-yl]ethyl]pyrrolidin-2-one?
1-[2-[6-[2-[di(propan-2-yl)amino]ethylamino]-2-(6-morpholin-4-yl-3-pyridinyl)purin-9-yl]ethyl]pyrrolidin-2-one has a molecular weight of 535.70 g/mol, XLogP of 2.88, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[6-[2-[di(propan-2-yl)amino]ethylamino]-2-(6-morpholin-4-yl-3-pyridinyl)purin-9-yl]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 117079159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).