ethane;ethyl 2-aminopropanoate;formonitrile;7-[5-(naphthalen-1-yloxyphosphanyloxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

C29H39N6O5P — CID 168915061

IUPACethane;ethyl 2-aminopropanoate;formonitrile;7-[5-(naphthalen-1-yloxyphosphanyloxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESC#N.CC.CCOC(=O)C(C)N.Nc1ncnn2c(C3CCC(COPOc4cccc5ccccc45)O3)ccc12
InChIInChI=1S/C21H21N4O3P.C5H11NO2.C2H6.CHN/c22-21-18-10-9-17(25(18)24-13-23-21)20-11-8-15(27-20)12-26-29-28-19-7-3-5-14-4-1-2-6-16(14)19;1-3-8-5(7)4(2)6;2*1-2/h1-7,9-10,13,15,20,29H,8,11-12H2,(H2,22,23,24);4H,3,6H2,1-2H3;1-2H3;1H
InChIKeyNORWUFQXHACKIW-UHFFFAOYSA-N
MW582.64 g/mol
LogP5.35
Rot. Bonds8

About ethane;ethyl 2-aminopropanoate;formonitrile;7-[5-(naphthalen-1-yloxyphosphanyloxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

ethane;ethyl 2-aminopropanoate;formonitrile;7-[5-(naphthalen-1-yloxyphosphanyloxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 168915061) has the molecular formula C29H39N6O5P and a molecular weight of 582.64 g/mol. Its IUPAC name is ethane;ethyl 2-aminopropanoate;formonitrile;7-[5-(naphthalen-1-yloxyphosphanyloxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Nameethane;ethyl 2-aminopropanoate;formonitrile;7-[5-(naphthalen-1-yloxyphosphanyloxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID168915061
Molecular FormulaC29H39N6O5P
Molecular Weight582.64 g/mol
Exact Mass582.27
IUPAC Nameethane;ethyl 2-aminopropanoate;formonitrile;7-[5-(naphthalen-1-yloxyphosphanyloxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESC#N.CC.CCOC(=O)C(C)N.Nc1ncnn2c(C3CCC(COPOc4cccc5ccccc45)O3)ccc12
InChIInChI=1S/C21H21N4O3P.C5H11NO2.C2H6.CHN/c22-21-18-10-9-17(25(18)24-13-23-21)20-11-8-15(27-20)12-26-29-28-19-7-3-5-14-4-1-2-6-16(14)19;1-3-8-5(7)4(2)6;2*1-2/h1-7,9-10,13,15,20,29H,8,11-12H2,(H2,22,23,24);4H,3,6H2,1-2H3;1-2H3;1H
InChIKeyNORWUFQXHACKIW-UHFFFAOYSA-N
XLogP5.35
TPSA160.01 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500582.64
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 2-aminopropanoate;formonitrile;7-[5-(naphthalen-1-yloxyphosphanyloxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of ethane;ethyl 2-aminopropanoate;formonitrile;7-[5-(naphthalen-1-yloxyphosphanyloxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 168915061) is ethane;ethyl 2-aminopropanoate;formonitrile;7-[5-(naphthalen-1-yloxyphosphanyloxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for ethane;ethyl 2-aminopropanoate;formonitrile;7-[5-(naphthalen-1-yloxyphosphanyloxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for ethane;ethyl 2-aminopropanoate;formonitrile;7-[5-(naphthalen-1-yloxyphosphanyloxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is C#N.CC.CCOC(=O)C(C)N.Nc1ncnn2c(C3CCC(COPOc4cccc5ccccc45)O3)ccc12.
What is the InChIKey of ethane;ethyl 2-aminopropanoate;formonitrile;7-[5-(naphthalen-1-yloxyphosphanyloxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is NORWUFQXHACKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N4O3P.C5H11NO2.C2H6.CHN/c22-21-18-10-9-17(25(18)24-13-23-21)20-11-8-15(27-20)12-26-29-28-19-7-3-5-14-4-1-2-6-16(14)19;1-3-8-5(7)4(2)6;2*1-2/h1-7,9-10,13,15,20,29H,8,11-12H2,(H2,22,23,24);4H,3,6H2,1-2H3;1-2H3;1H.
What are the key properties of ethane;ethyl 2-aminopropanoate;formonitrile;7-[5-(naphthalen-1-yloxyphosphanyloxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
ethane;ethyl 2-aminopropanoate;formonitrile;7-[5-(naphthalen-1-yloxyphosphanyloxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 582.64 g/mol, XLogP of 5.35, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 2-aminopropanoate;formonitrile;7-[5-(naphthalen-1-yloxyphosphanyloxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 168915061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).