phosphonooxymethyl N-cyclopropyl-N-[4-methyl-3-[[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzoyl]carbamate

C24H29N6O8P — CID 24744849

IUPACphosphonooxymethyl N-cyclopropyl-N-[4-methyl-3-[[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzoyl]carbamate
SMILESCCCNC(=O)c1cn2ncnc(Nc3cc(C(=O)N(C(=O)OCOP(=O)(O)O)C4CC4)ccc3C)c2c1C
InChIInChI=1S/C24H29N6O8P/c1-4-9-25-22(31)18-11-29-20(15(18)3)21(26-12-27-29)28-19-10-16(6-5-14(19)2)23(32)30(17-7-8-17)24(33)37-13-38-39(34,35)36/h5-6,10-12,17H,4,7-9,13H2,1-3H3,(H,25,31)(H,26,27,28)(H2,34,35,36)
InChIKeyXVNYGLUOANXPFY-UHFFFAOYSA-N
MW560.50 g/mol
LogP3.04
Rot. Bonds10

About phosphonooxymethyl N-cyclopropyl-N-[4-methyl-3-[[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzoyl]carbamate

phosphonooxymethyl N-cyclopropyl-N-[4-methyl-3-[[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzoyl]carbamate (PubChem CID 24744849) has the molecular formula C24H29N6O8P and a molecular weight of 560.50 g/mol. Its IUPAC name is phosphonooxymethyl N-cyclopropyl-N-[4-methyl-3-[[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzoyl]carbamate.

Molecular Properties

Compound Namephosphonooxymethyl N-cyclopropyl-N-[4-methyl-3-[[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzoyl]carbamate
PubChem CID24744849
Molecular FormulaC24H29N6O8P
Molecular Weight560.50 g/mol
Exact Mass560.18
IUPAC Namephosphonooxymethyl N-cyclopropyl-N-[4-methyl-3-[[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzoyl]carbamate
SMILESCCCNC(=O)c1cn2ncnc(Nc3cc(C(=O)N(C(=O)OCOP(=O)(O)O)C4CC4)ccc3C)c2c1C
InChIInChI=1S/C24H29N6O8P/c1-4-9-25-22(31)18-11-29-20(15(18)3)21(26-12-27-29)28-19-10-16(6-5-14(19)2)23(32)30(17-7-8-17)24(33)37-13-38-39(34,35)36/h5-6,10-12,17H,4,7-9,13H2,1-3H3,(H,25,31)(H,26,27,28)(H2,34,35,36)
InChIKeyXVNYGLUOANXPFY-UHFFFAOYSA-N
XLogP3.04
TPSA184.69 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.50
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phosphonooxymethyl N-cyclopropyl-N-[4-methyl-3-[[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzoyl]carbamate?
The IUPAC name of phosphonooxymethyl N-cyclopropyl-N-[4-methyl-3-[[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzoyl]carbamate (CID 24744849) is phosphonooxymethyl N-cyclopropyl-N-[4-methyl-3-[[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzoyl]carbamate.
What is the SMILES notation for phosphonooxymethyl N-cyclopropyl-N-[4-methyl-3-[[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzoyl]carbamate?
The canonical SMILES for phosphonooxymethyl N-cyclopropyl-N-[4-methyl-3-[[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzoyl]carbamate is CCCNC(=O)c1cn2ncnc(Nc3cc(C(=O)N(C(=O)OCOP(=O)(O)O)C4CC4)ccc3C)c2c1C.
What is the InChIKey of phosphonooxymethyl N-cyclopropyl-N-[4-methyl-3-[[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzoyl]carbamate?
The InChIKey is XVNYGLUOANXPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N6O8P/c1-4-9-25-22(31)18-11-29-20(15(18)3)21(26-12-27-29)28-19-10-16(6-5-14(19)2)23(32)30(17-7-8-17)24(33)37-13-38-39(34,35)36/h5-6,10-12,17H,4,7-9,13H2,1-3H3,(H,25,31)(H,26,27,28)(H2,34,35,36).
What are the key properties of phosphonooxymethyl N-cyclopropyl-N-[4-methyl-3-[[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzoyl]carbamate?
phosphonooxymethyl N-cyclopropyl-N-[4-methyl-3-[[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzoyl]carbamate has a molecular weight of 560.50 g/mol, XLogP of 3.04, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for phosphonooxymethyl N-cyclopropyl-N-[4-methyl-3-[[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzoyl]carbamate is sourced from PubChem (CID 24744849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).