[[4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-propylcarbamoyl]oxymethyl 2-(4-phosphonooxyphenyl)acetate

C32H35N6O10P — CID 44540113

IUPAC[[4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-propylcarbamoyl]oxymethyl 2-(4-phosphonooxyphenyl)acetate
SMILESCCCN(C(=O)OCOC(=O)Cc1ccc(OP(=O)(O)O)cc1)C(=O)c1cn2ncnc(Nc3cc(C(=O)NC4CC4)ccc3C)c2c1C
InChIInChI=1S/C32H35N6O10P/c1-4-13-37(32(42)47-18-46-27(39)14-21-6-11-24(12-7-21)48-49(43,44)45)31(41)25-16-38-28(20(25)3)29(33-17-34-38)36-26-15-22(8-5-19(26)2)30(40)35-23-9-10-23/h5-8,11-12,15-17,23H,4,9-10,13-14,18H2,1-3H3,(H,35,40)(H,33,34,36)(H2,43,44,45)
InChIKeyXAYQDTPEOFCYIG-UHFFFAOYSA-N
MW694.64 g/mol
LogP4.19
Rot. Bonds13

About [[4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-propylcarbamoyl]oxymethyl 2-(4-phosphonooxyphenyl)acetate

[[4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-propylcarbamoyl]oxymethyl 2-(4-phosphonooxyphenyl)acetate (PubChem CID 44540113) has the molecular formula C32H35N6O10P and a molecular weight of 694.64 g/mol. Its IUPAC name is [[4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-propylcarbamoyl]oxymethyl 2-(4-phosphonooxyphenyl)acetate.

Molecular Properties

Compound Name[[4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-propylcarbamoyl]oxymethyl 2-(4-phosphonooxyphenyl)acetate
PubChem CID44540113
Molecular FormulaC32H35N6O10P
Molecular Weight694.64 g/mol
Exact Mass694.22
IUPAC Name[[4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-propylcarbamoyl]oxymethyl 2-(4-phosphonooxyphenyl)acetate
SMILESCCCN(C(=O)OCOC(=O)Cc1ccc(OP(=O)(O)O)cc1)C(=O)c1cn2ncnc(Nc3cc(C(=O)NC4CC4)ccc3C)c2c1C
InChIInChI=1S/C32H35N6O10P/c1-4-13-37(32(42)47-18-46-27(39)14-21-6-11-24(12-7-21)48-49(43,44)45)31(41)25-16-38-28(20(25)3)29(33-17-34-38)36-26-15-22(8-5-19(26)2)30(40)35-23-9-10-23/h5-8,11-12,15-17,23H,4,9-10,13-14,18H2,1-3H3,(H,35,40)(H,33,34,36)(H2,43,44,45)
InChIKeyXAYQDTPEOFCYIG-UHFFFAOYSA-N
XLogP4.19
TPSA210.99 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.64
LogP ≤ 54.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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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Related Compounds

(E)-4-[[[4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-propylcarbamoyl]oxymethoxy]-4-oxobut-2-enoic acid
CID 57798948
[[4-[5-(Cyclopropylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-propylcarbamoyl]oxymethyl 2-(4-hydroxyphenyl)acetate
CID 57798985
phosphonooxymethyl N-[4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-N-propylcarbamate
CID 57799001
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
(E)-4-[[cyclopropyl-[4-methyl-3-[[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzoyl]carbamoyl]oxymethoxy]-4-oxobut-2-enoic acid
CID 57799037
phosphonooxymethyl N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-N-[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate
CID 57799100
(E)-4-[[[5-(cyclopropylcarbamoyl)-2-methylphenyl]-[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]oxymethoxy]-4-oxobut-2-enoic acid
CID 71614309
[cyclopropyl-[4-methyl-3-[[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzoyl]carbamoyl]oxymethyl (2S)-2-aminopropanoate;hydrochloride
CID 73347387
[cyclopropyl-[4-methyl-3-[[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzoyl]amino]methyl dihydrogen phosphate;N-ethyl-N-propan-2-ylpropan-2-amine
CID 145949110
[[4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-propylamino]methyl dihydrogen phosphate;N-ethyl-N-propan-2-ylpropan-2-amine
CID 145949112
[cyclopropyl-[4-methyl-3-[[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzoyl]carbamoyl]oxymethyl (2S)-2-aminopropanoate
CID 57798980
[[4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-propylcarbamoyl]oxymethyl (2S)-2-aminopropanoate
CID 57799076

Frequently Asked Questions

What is the IUPAC name of [[4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-propylcarbamoyl]oxymethyl 2-(4-phosphonooxyphenyl)acetate?
The IUPAC name of [[4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-propylcarbamoyl]oxymethyl 2-(4-phosphonooxyphenyl)acetate (CID 44540113) is [[4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-propylcarbamoyl]oxymethyl 2-(4-phosphonooxyphenyl)acetate.
What is the SMILES notation for [[4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-propylcarbamoyl]oxymethyl 2-(4-phosphonooxyphenyl)acetate?
The canonical SMILES for [[4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-propylcarbamoyl]oxymethyl 2-(4-phosphonooxyphenyl)acetate is CCCN(C(=O)OCOC(=O)Cc1ccc(OP(=O)(O)O)cc1)C(=O)c1cn2ncnc(Nc3cc(C(=O)NC4CC4)ccc3C)c2c1C.
What is the InChIKey of [[4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-propylcarbamoyl]oxymethyl 2-(4-phosphonooxyphenyl)acetate?
The InChIKey is XAYQDTPEOFCYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N6O10P/c1-4-13-37(32(42)47-18-46-27(39)14-21-6-11-24(12-7-21)48-49(43,44)45)31(41)25-16-38-28(20(25)3)29(33-17-34-38)36-26-15-22(8-5-19(26)2)30(40)35-23-9-10-23/h5-8,11-12,15-17,23H,4,9-10,13-14,18H2,1-3H3,(H,35,40)(H,33,34,36)(H2,43,44,45).
What are the key properties of [[4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-propylcarbamoyl]oxymethyl 2-(4-phosphonooxyphenyl)acetate?
[[4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-propylcarbamoyl]oxymethyl 2-(4-phosphonooxyphenyl)acetate has a molecular weight of 694.64 g/mol, XLogP of 4.19, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-propylcarbamoyl]oxymethyl 2-(4-phosphonooxyphenyl)acetate is sourced from PubChem (CID 44540113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).