cyclobutyl 2-[[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate

C24H30N5O5P — CID 166919732

IUPACcyclobutyl 2-[[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate
SMILESCC(NP(OCC1CCC(c2ccc3c(N)ncnn23)O1)Oc1ccccc1)C(=O)OC1CCC1
InChIInChI=1S/C24H30N5O5P/c1-16(24(30)33-17-8-5-9-17)28-35(34-18-6-3-2-4-7-18)31-14-19-10-13-22(32-19)20-11-12-21-23(25)26-15-27-29(20)21/h2-4,6-7,11-12,15-17,19,22,28H,5,8-10,13-14H2,1H3,(H2,25,26,27)
InChIKeyDJLOBHGQVJKDMV-UHFFFAOYSA-N
MW499.51 g/mol
LogP3.93
Rot. Bonds10

About cyclobutyl 2-[[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate

cyclobutyl 2-[[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate (PubChem CID 166919732) has the molecular formula C24H30N5O5P and a molecular weight of 499.51 g/mol. Its IUPAC name is cyclobutyl 2-[[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate.

Molecular Properties

Compound Namecyclobutyl 2-[[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate
PubChem CID166919732
Molecular FormulaC24H30N5O5P
Molecular Weight499.51 g/mol
Exact Mass499.20
IUPAC Namecyclobutyl 2-[[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate
SMILESCC(NP(OCC1CCC(c2ccc3c(N)ncnn23)O1)Oc1ccccc1)C(=O)OC1CCC1
InChIInChI=1S/C24H30N5O5P/c1-16(24(30)33-17-8-5-9-17)28-35(34-18-6-3-2-4-7-18)31-14-19-10-13-22(32-19)20-11-12-21-23(25)26-15-27-29(20)21/h2-4,6-7,11-12,15-17,19,22,28H,5,8-10,13-14H2,1H3,(H2,25,26,27)
InChIKeyDJLOBHGQVJKDMV-UHFFFAOYSA-N
XLogP3.93
TPSA122.23 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.51
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclobutyl 2-[[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate?
The IUPAC name of cyclobutyl 2-[[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate (CID 166919732) is cyclobutyl 2-[[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate.
What is the SMILES notation for cyclobutyl 2-[[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate?
The canonical SMILES for cyclobutyl 2-[[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate is CC(NP(OCC1CCC(c2ccc3c(N)ncnn23)O1)Oc1ccccc1)C(=O)OC1CCC1.
What is the InChIKey of cyclobutyl 2-[[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate?
The InChIKey is DJLOBHGQVJKDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N5O5P/c1-16(24(30)33-17-8-5-9-17)28-35(34-18-6-3-2-4-7-18)31-14-19-10-13-22(32-19)20-11-12-21-23(25)26-15-27-29(20)21/h2-4,6-7,11-12,15-17,19,22,28H,5,8-10,13-14H2,1H3,(H2,25,26,27).
What are the key properties of cyclobutyl 2-[[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate?
cyclobutyl 2-[[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate has a molecular weight of 499.51 g/mol, XLogP of 3.93, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl 2-[[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate is sourced from PubChem (CID 166919732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).