[2-[[5-[2-chloro-4-[(2-chlorophenyl)methylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonous acid

C21H25Cl2N4O6P — CID 155579938

IUPAC[2-[[5-[2-chloro-4-[(2-chlorophenyl)methylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonous acid
SMILESOCC(CO)(OCC1CCC(c2ccc3c(NCc4ccccc4Cl)nc(Cl)nn23)O1)P(O)O
InChIInChI=1S/C21H25Cl2N4O6P/c22-15-4-2-1-3-13(15)9-24-19-17-7-6-16(27(17)26-20(23)25-19)18-8-5-14(33-18)10-32-21(11-28,12-29)34(30)31/h1-4,6-7,14,18,28-31H,5,8-12H2,(H,24,25,26)
InChIKeySVJAXBZTOXTBPS-UHFFFAOYSA-N
MW531.33 g/mol
LogP2.86
Rot. Bonds10

About [2-[[5-[2-chloro-4-[(2-chlorophenyl)methylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonous acid

[2-[[5-[2-chloro-4-[(2-chlorophenyl)methylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonous acid (PubChem CID 155579938) has the molecular formula C21H25Cl2N4O6P and a molecular weight of 531.33 g/mol. Its IUPAC name is [2-[[5-[2-chloro-4-[(2-chlorophenyl)methylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonous acid.

Molecular Properties

Compound Name[2-[[5-[2-chloro-4-[(2-chlorophenyl)methylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonous acid
PubChem CID155579938
Molecular FormulaC21H25Cl2N4O6P
Molecular Weight531.33 g/mol
Exact Mass530.09
IUPAC Name[2-[[5-[2-chloro-4-[(2-chlorophenyl)methylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonous acid
SMILESOCC(CO)(OCC1CCC(c2ccc3c(NCc4ccccc4Cl)nc(Cl)nn23)O1)P(O)O
InChIInChI=1S/C21H25Cl2N4O6P/c22-15-4-2-1-3-13(15)9-24-19-17-7-6-16(27(17)26-20(23)25-19)18-8-5-14(33-18)10-32-21(11-28,12-29)34(30)31/h1-4,6-7,14,18,28-31H,5,8-12H2,(H,24,25,26)
InChIKeySVJAXBZTOXTBPS-UHFFFAOYSA-N
XLogP2.86
TPSA141.60 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.33
LogP ≤ 52.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [2-[[5-[2-chloro-4-[(2-chlorophenyl)methylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonous acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[5-[2-chloro-4-[(2-chlorophenyl)methylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonous acid?
The IUPAC name of [2-[[5-[2-chloro-4-[(2-chlorophenyl)methylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonous acid (CID 155579938) is [2-[[5-[2-chloro-4-[(2-chlorophenyl)methylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonous acid.
What is the SMILES notation for [2-[[5-[2-chloro-4-[(2-chlorophenyl)methylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonous acid?
The canonical SMILES for [2-[[5-[2-chloro-4-[(2-chlorophenyl)methylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonous acid is OCC(CO)(OCC1CCC(c2ccc3c(NCc4ccccc4Cl)nc(Cl)nn23)O1)P(O)O.
What is the InChIKey of [2-[[5-[2-chloro-4-[(2-chlorophenyl)methylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonous acid?
The InChIKey is SVJAXBZTOXTBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2N4O6P/c22-15-4-2-1-3-13(15)9-24-19-17-7-6-16(27(17)26-20(23)25-19)18-8-5-14(33-18)10-32-21(11-28,12-29)34(30)31/h1-4,6-7,14,18,28-31H,5,8-12H2,(H,24,25,26).
What are the key properties of [2-[[5-[2-chloro-4-[(2-chlorophenyl)methylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonous acid?
[2-[[5-[2-chloro-4-[(2-chlorophenyl)methylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonous acid has a molecular weight of 531.33 g/mol, XLogP of 2.86, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-[2-chloro-4-[(2-chlorophenyl)methylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonous acid is sourced from PubChem (CID 155579938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).