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1-[6-[2-[di(propan-2-yl)amino]ethylamino]-7H-purin-2-yl]-N,N-diethylpiperidine-3-carboxamide

C23H40N8O — CID 117079756

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[6-[2-[di(propan-2-yl)amino]ethylamino]-7H-purin-2-yl]-N,N-diethylpiperidine-3-carboxamide
SMILESCCN(CC)C(=O)C1CCCN(c2nc(NCCN(C(C)C)C(C)C)c3[nH]cnc3n2)C1
InChIInChI=1S/C23H40N8O/c1-7-29(8-2)22(32)18-10-9-12-30(14-18)23-27-20(19-21(28-23)26-15-25-19)24-11-13-31(16(3)4)17(5)6/h15-18H,7-14H2,1-6H3,(H2,24,25,26,27,28)
InChIKeyDVTMIOXBUREIBL-UHFFFAOYSA-N
MW444.63 g/mol
LogP2.97
Rot. Bonds10

About 1-[6-[2-[di(propan-2-yl)amino]ethylamino]-7H-purin-2-yl]-N,N-diethylpiperidine-3-carboxamide

1-[6-[2-[di(propan-2-yl)amino]ethylamino]-7H-purin-2-yl]-N,N-diethylpiperidine-3-carboxamide (PubChem CID 117079756) has the molecular formula C23H40N8O and a molecular weight of 444.63 g/mol. Its IUPAC name is 1-[6-[2-[di(propan-2-yl)amino]ethylamino]-7H-purin-2-yl]-N,N-diethylpiperidine-3-carboxamide.

Molecular Properties

Compound Name1-[6-[2-[di(propan-2-yl)amino]ethylamino]-7H-purin-2-yl]-N,N-diethylpiperidine-3-carboxamide
PubChem CID117079756
Molecular FormulaC23H40N8O
Molecular Weight444.63 g/mol
Exact Mass444.33
IUPAC Name1-[6-[2-[di(propan-2-yl)amino]ethylamino]-7H-purin-2-yl]-N,N-diethylpiperidine-3-carboxamide
SMILESCCN(CC)C(=O)C1CCCN(c2nc(NCCN(C(C)C)C(C)C)c3[nH]cnc3n2)C1
InChIInChI=1S/C23H40N8O/c1-7-29(8-2)22(32)18-10-9-12-30(14-18)23-27-20(19-21(28-23)26-15-25-19)24-11-13-31(16(3)4)17(5)6/h15-18H,7-14H2,1-6H3,(H2,24,25,26,27,28)
InChIKeyDVTMIOXBUREIBL-UHFFFAOYSA-N
XLogP2.97
TPSA93.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.63
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[di(propan-2-yl)amino]ethylamino]-7H-purin-2-yl]-N,N-diethylpiperidine-3-carboxamide?
The IUPAC name of 1-[6-[2-[di(propan-2-yl)amino]ethylamino]-7H-purin-2-yl]-N,N-diethylpiperidine-3-carboxamide (CID 117079756) is 1-[6-[2-[di(propan-2-yl)amino]ethylamino]-7H-purin-2-yl]-N,N-diethylpiperidine-3-carboxamide.
What is the SMILES notation for 1-[6-[2-[di(propan-2-yl)amino]ethylamino]-7H-purin-2-yl]-N,N-diethylpiperidine-3-carboxamide?
The canonical SMILES for 1-[6-[2-[di(propan-2-yl)amino]ethylamino]-7H-purin-2-yl]-N,N-diethylpiperidine-3-carboxamide is CCN(CC)C(=O)C1CCCN(c2nc(NCCN(C(C)C)C(C)C)c3[nH]cnc3n2)C1.
What is the InChIKey of 1-[6-[2-[di(propan-2-yl)amino]ethylamino]-7H-purin-2-yl]-N,N-diethylpiperidine-3-carboxamide?
The InChIKey is DVTMIOXBUREIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N8O/c1-7-29(8-2)22(32)18-10-9-12-30(14-18)23-27-20(19-21(28-23)26-15-25-19)24-11-13-31(16(3)4)17(5)6/h15-18H,7-14H2,1-6H3,(H2,24,25,26,27,28).
What are the key properties of 1-[6-[2-[di(propan-2-yl)amino]ethylamino]-7H-purin-2-yl]-N,N-diethylpiperidine-3-carboxamide?
1-[6-[2-[di(propan-2-yl)amino]ethylamino]-7H-purin-2-yl]-N,N-diethylpiperidine-3-carboxamide has a molecular weight of 444.63 g/mol, XLogP of 2.97, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-[di(propan-2-yl)amino]ethylamino]-7H-purin-2-yl]-N,N-diethylpiperidine-3-carboxamide is sourced from PubChem (CID 117079756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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