N-[2-[[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]ethyl]furan-2-carboxamide

C17H24N6O3 — CID 133344695

IUPACN-[2-[[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]ethyl]furan-2-carboxamide
SMILESCOc1nc(NCCNC(=O)c2ccco2)nc(N2CCCCCC2)n1
InChIInChI=1S/C17H24N6O3/c1-25-17-21-15(19-9-8-18-14(24)13-7-6-12-26-13)20-16(22-17)23-10-4-2-3-5-11-23/h6-7,12H,2-5,8-11H2,1H3,(H,18,24)(H,19,20,21,22)
InChIKeyGRPFYWJSWHIMLW-UHFFFAOYSA-N
MW360.42 g/mol
LogP1.70
Rot. Bonds7

About N-[2-[[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]ethyl]furan-2-carboxamide

N-[2-[[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]ethyl]furan-2-carboxamide (PubChem CID 133344695) has the molecular formula C17H24N6O3 and a molecular weight of 360.42 g/mol. Its IUPAC name is N-[2-[[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]ethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]ethyl]furan-2-carboxamide
PubChem CID133344695
Molecular FormulaC17H24N6O3
Molecular Weight360.42 g/mol
Exact Mass360.19
IUPAC NameN-[2-[[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]ethyl]furan-2-carboxamide
SMILESCOc1nc(NCCNC(=O)c2ccco2)nc(N2CCCCCC2)n1
InChIInChI=1S/C17H24N6O3/c1-25-17-21-15(19-9-8-18-14(24)13-7-6-12-26-13)20-16(22-17)23-10-4-2-3-5-11-23/h6-7,12H,2-5,8-11H2,1H3,(H,18,24)(H,19,20,21,22)
InChIKeyGRPFYWJSWHIMLW-UHFFFAOYSA-N
XLogP1.70
TPSA105.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 N-[2-[[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]ethyl]furan-2-carboxamide?
The IUPAC name of N-[2-[[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]ethyl]furan-2-carboxamide (CID 133344695) is N-[2-[[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]ethyl]furan-2-carboxamide.
What is the SMILES notation for N-[2-[[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]ethyl]furan-2-carboxamide?
The canonical SMILES for N-[2-[[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]ethyl]furan-2-carboxamide is COc1nc(NCCNC(=O)c2ccco2)nc(N2CCCCCC2)n1.
What is the InChIKey of N-[2-[[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]ethyl]furan-2-carboxamide?
The InChIKey is GRPFYWJSWHIMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O3/c1-25-17-21-15(19-9-8-18-14(24)13-7-6-12-26-13)20-16(22-17)23-10-4-2-3-5-11-23/h6-7,12H,2-5,8-11H2,1H3,(H,18,24)(H,19,20,21,22).
What are the key properties of N-[2-[[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]ethyl]furan-2-carboxamide?
N-[2-[[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]ethyl]furan-2-carboxamide has a molecular weight of 360.42 g/mol, XLogP of 1.70, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]ethyl]furan-2-carboxamide is sourced from PubChem (CID 133344695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).