1-[2-amino-6-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]-N,N-diethylpiperidine-3-carboxamide

C21H35N7O2 — CID 117083423

IUPAC1-[2-amino-6-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]-N,N-diethylpiperidine-3-carboxamide
SMILESCCN(CC)C(=O)C1CCCN(c2cc(NCCCN3CCCC3=O)nc(N)n2)C1
InChIInChI=1S/C21H35N7O2/c1-3-26(4-2)20(30)16-8-5-12-28(15-16)18-14-17(24-21(22)25-18)23-10-7-13-27-11-6-9-19(27)29/h14,16H,3-13,15H2,1-2H3,(H3,22,23,24,25)
InChIKeyXEDQJOUTJQLOPF-UHFFFAOYSA-N
MW417.56 g/mol
LogP1.57
Rot. Bonds9

About 1-[2-amino-6-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]-N,N-diethylpiperidine-3-carboxamide

1-[2-amino-6-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]-N,N-diethylpiperidine-3-carboxamide (PubChem CID 117083423) has the molecular formula C21H35N7O2 and a molecular weight of 417.56 g/mol. Its IUPAC name is 1-[2-amino-6-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]-N,N-diethylpiperidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-amino-6-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]-N,N-diethylpiperidine-3-carboxamide
PubChem CID117083423
Molecular FormulaC21H35N7O2
Molecular Weight417.56 g/mol
Exact Mass417.29
IUPAC Name1-[2-amino-6-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]-N,N-diethylpiperidine-3-carboxamide
SMILESCCN(CC)C(=O)C1CCCN(c2cc(NCCCN3CCCC3=O)nc(N)n2)C1
InChIInChI=1S/C21H35N7O2/c1-3-26(4-2)20(30)16-8-5-12-28(15-16)18-14-17(24-21(22)25-18)23-10-7-13-27-11-6-9-19(27)29/h14,16H,3-13,15H2,1-2H3,(H3,22,23,24,25)
InChIKeyXEDQJOUTJQLOPF-UHFFFAOYSA-N
XLogP1.57
TPSA107.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-6-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]-N,N-diethylpiperidine-3-carboxamide?
The IUPAC name of 1-[2-amino-6-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]-N,N-diethylpiperidine-3-carboxamide (CID 117083423) is 1-[2-amino-6-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]-N,N-diethylpiperidine-3-carboxamide.
What is the SMILES notation for 1-[2-amino-6-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]-N,N-diethylpiperidine-3-carboxamide?
The canonical SMILES for 1-[2-amino-6-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]-N,N-diethylpiperidine-3-carboxamide is CCN(CC)C(=O)C1CCCN(c2cc(NCCCN3CCCC3=O)nc(N)n2)C1.
What is the InChIKey of 1-[2-amino-6-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]-N,N-diethylpiperidine-3-carboxamide?
The InChIKey is XEDQJOUTJQLOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N7O2/c1-3-26(4-2)20(30)16-8-5-12-28(15-16)18-14-17(24-21(22)25-18)23-10-7-13-27-11-6-9-19(27)29/h14,16H,3-13,15H2,1-2H3,(H3,22,23,24,25).
What are the key properties of 1-[2-amino-6-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]-N,N-diethylpiperidine-3-carboxamide?
1-[2-amino-6-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]-N,N-diethylpiperidine-3-carboxamide has a molecular weight of 417.56 g/mol, XLogP of 1.57, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-6-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]-N,N-diethylpiperidine-3-carboxamide is sourced from PubChem (CID 117083423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).