methanol;[2-methoxy-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl] acetate;propane-2,2-diol

C22H38N4O8 — CID 156835895

IUPACmethanol;[2-methoxy-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl] acetate;propane-2,2-diol
SMILESCC(C)(O)O.CO.COC(CCc1ccc2c(NC(=O)OC(C)(C)C)ncnn12)COC(C)=O
InChIInChI=1S/C18H26N4O5.C3H8O2.CH4O/c1-12(23)26-10-14(25-5)8-6-13-7-9-15-16(19-11-20-22(13)15)21-17(24)27-18(2,3)4;1-3(2,4)5;1-2/h7,9,11,14H,6,8,10H2,1-5H3,(H,19,20,21,24);4-5H,1-2H3;2H,1H3
InChIKeyDZBGEDOUWLTFIT-UHFFFAOYSA-N
MW486.57 g/mol
LogP1.90
Rot. Bonds7

About methanol;[2-methoxy-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl] acetate;propane-2,2-diol

methanol;[2-methoxy-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl] acetate;propane-2,2-diol (PubChem CID 156835895) has the molecular formula C22H38N4O8 and a molecular weight of 486.57 g/mol. Its IUPAC name is methanol;[2-methoxy-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl] acetate;propane-2,2-diol.

Molecular Properties

Compound Namemethanol;[2-methoxy-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl] acetate;propane-2,2-diol
PubChem CID156835895
Molecular FormulaC22H38N4O8
Molecular Weight486.57 g/mol
Exact Mass486.27
IUPAC Namemethanol;[2-methoxy-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl] acetate;propane-2,2-diol
SMILESCC(C)(O)O.CO.COC(CCc1ccc2c(NC(=O)OC(C)(C)C)ncnn12)COC(C)=O
InChIInChI=1S/C18H26N4O5.C3H8O2.CH4O/c1-12(23)26-10-14(25-5)8-6-13-7-9-15-16(19-11-20-22(13)15)21-17(24)27-18(2,3)4;1-3(2,4)5;1-2/h7,9,11,14H,6,8,10H2,1-5H3,(H,19,20,21,24);4-5H,1-2H3;2H,1H3
InChIKeyDZBGEDOUWLTFIT-UHFFFAOYSA-N
XLogP1.90
TPSA164.74 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.57
LogP ≤ 51.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methanol;[2-methoxy-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl] acetate;propane-2,2-diol with MolForge

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Related Compounds

acetic acid;[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] azocane-1-carboxylate;formonitrile
CID 176947785
S-[2-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutoxy]-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
CID 138739729
tert-butyl 2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)acetate
CID 166517927
[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] azetidin-3-yl carbonate;ethane;formonitrile;pentanedioic acid
CID 172567764
tert-butyl N-[7-[(3aS,4R,6S,6aS)-4-ethyl-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate
CID 118070500
tert-butyl N-[7-[(3aS,4R,6S,6aS)-4-(hydroxymethyl)-2,2,4-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate
CID 170218948
tert-butyl 3-[(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)methyl]azetidine-1-carboxylate
CID 58529825
tert-butyl N-[7-[(3aS,4R,6S,6aS)-4-cyano-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate
CID 130206972
[(2R)-2-acetyloxy-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy-phenylmethoxyphosphanyl]oxypropyl] acetate
CID 167225713
tert-butyl N-(4-amino-2-methoxybutyl)carbamate
CID 117273632
tert-butyl N-(2-hydroxy-3-phenoxypropoxy)carbamate
CID 10880575
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]ethyl acetate
CID 139349598

Frequently Asked Questions

What is the IUPAC name of methanol;[2-methoxy-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl] acetate;propane-2,2-diol?
The IUPAC name of methanol;[2-methoxy-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl] acetate;propane-2,2-diol (CID 156835895) is methanol;[2-methoxy-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl] acetate;propane-2,2-diol.
What is the SMILES notation for methanol;[2-methoxy-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl] acetate;propane-2,2-diol?
The canonical SMILES for methanol;[2-methoxy-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl] acetate;propane-2,2-diol is CC(C)(O)O.CO.COC(CCc1ccc2c(NC(=O)OC(C)(C)C)ncnn12)COC(C)=O.
What is the InChIKey of methanol;[2-methoxy-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl] acetate;propane-2,2-diol?
The InChIKey is DZBGEDOUWLTFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O5.C3H8O2.CH4O/c1-12(23)26-10-14(25-5)8-6-13-7-9-15-16(19-11-20-22(13)15)21-17(24)27-18(2,3)4;1-3(2,4)5;1-2/h7,9,11,14H,6,8,10H2,1-5H3,(H,19,20,21,24);4-5H,1-2H3;2H,1H3.
What are the key properties of methanol;[2-methoxy-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl] acetate;propane-2,2-diol?
methanol;[2-methoxy-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl] acetate;propane-2,2-diol has a molecular weight of 486.57 g/mol, XLogP of 1.90, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;[2-methoxy-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl] acetate;propane-2,2-diol is sourced from PubChem (CID 156835895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).