1-[[5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy]ethylphosphonic acid

C18H26ClN4O5P — CID 155579925

IUPAC1-[[5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy]ethylphosphonic acid
SMILESCC(OCC1CCC(c2ccc3c(NC4CCCC4)nc(Cl)nn23)O1)P(=O)(O)O
InChIInChI=1S/C18H26ClN4O5P/c1-11(29(24,25)26)27-10-13-6-9-16(28-13)14-7-8-15-17(20-12-4-2-3-5-12)21-18(19)22-23(14)15/h7-8,11-13,16H,2-6,9-10H2,1H3,(H,20,21,22)(H2,24,25,26)
InChIKeyMDICFRBDJUXSPF-UHFFFAOYSA-N
MW444.86 g/mol
LogP3.50
Rot. Bonds7

About 1-[[5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy]ethylphosphonic acid

1-[[5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy]ethylphosphonic acid (PubChem CID 155579925) has the molecular formula C18H26ClN4O5P and a molecular weight of 444.86 g/mol. Its IUPAC name is 1-[[5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy]ethylphosphonic acid.

Molecular Properties

Compound Name1-[[5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy]ethylphosphonic acid
PubChem CID155579925
Molecular FormulaC18H26ClN4O5P
Molecular Weight444.86 g/mol
Exact Mass444.13
IUPAC Name1-[[5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy]ethylphosphonic acid
SMILESCC(OCC1CCC(c2ccc3c(NC4CCCC4)nc(Cl)nn23)O1)P(=O)(O)O
InChIInChI=1S/C18H26ClN4O5P/c1-11(29(24,25)26)27-10-13-6-9-16(28-13)14-7-8-15-17(20-12-4-2-3-5-12)21-18(19)22-23(14)15/h7-8,11-13,16H,2-6,9-10H2,1H3,(H,20,21,22)(H2,24,25,26)
InChIKeyMDICFRBDJUXSPF-UHFFFAOYSA-N
XLogP3.50
TPSA118.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.86
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy]ethylphosphonic acid?
The IUPAC name of 1-[[5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy]ethylphosphonic acid (CID 155579925) is 1-[[5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy]ethylphosphonic acid.
What is the SMILES notation for 1-[[5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy]ethylphosphonic acid?
The canonical SMILES for 1-[[5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy]ethylphosphonic acid is CC(OCC1CCC(c2ccc3c(NC4CCCC4)nc(Cl)nn23)O1)P(=O)(O)O.
What is the InChIKey of 1-[[5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy]ethylphosphonic acid?
The InChIKey is MDICFRBDJUXSPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN4O5P/c1-11(29(24,25)26)27-10-13-6-9-16(28-13)14-7-8-15-17(20-12-4-2-3-5-12)21-18(19)22-23(14)15/h7-8,11-13,16H,2-6,9-10H2,1H3,(H,20,21,22)(H2,24,25,26).
What are the key properties of 1-[[5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy]ethylphosphonic acid?
1-[[5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy]ethylphosphonic acid has a molecular weight of 444.86 g/mol, XLogP of 3.50, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy]ethylphosphonic acid is sourced from PubChem (CID 155579925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).