3-[[4-[2-(2-aminoethoxy)-5-chloro-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

C23H24ClN5O3 — CID 170961520

IUPAC3-[[4-[2-(2-aminoethoxy)-5-chloro-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCc1cc(Cl)cc(-c2ncnn3cc(CN4C(=O)C5C(C4=O)C5(C)C)cc23)c1OCCN
InChIInChI=1S/C23H24ClN5O3/c1-12-6-14(24)8-15(20(12)32-5-4-25)19-16-7-13(10-29(16)27-11-26-19)9-28-21(30)17-18(22(28)31)23(17,2)3/h6-8,10-11,17-18H,4-5,9,25H2,1-3H3
InChIKeySZVNBJKPIYDDEW-UHFFFAOYSA-N
MW453.93 g/mol
LogP2.84
Rot. Bonds6

About 3-[[4-[2-(2-aminoethoxy)-5-chloro-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

3-[[4-[2-(2-aminoethoxy)-5-chloro-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 170961520) has the molecular formula C23H24ClN5O3 and a molecular weight of 453.93 g/mol. Its IUPAC name is 3-[[4-[2-(2-aminoethoxy)-5-chloro-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name3-[[4-[2-(2-aminoethoxy)-5-chloro-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID170961520
Molecular FormulaC23H24ClN5O3
Molecular Weight453.93 g/mol
Exact Mass453.16
IUPAC Name3-[[4-[2-(2-aminoethoxy)-5-chloro-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCc1cc(Cl)cc(-c2ncnn3cc(CN4C(=O)C5C(C4=O)C5(C)C)cc23)c1OCCN
InChIInChI=1S/C23H24ClN5O3/c1-12-6-14(24)8-15(20(12)32-5-4-25)19-16-7-13(10-29(16)27-11-26-19)9-28-21(30)17-18(22(28)31)23(17,2)3/h6-8,10-11,17-18H,4-5,9,25H2,1-3H3
InChIKeySZVNBJKPIYDDEW-UHFFFAOYSA-N
XLogP2.84
TPSA102.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.93
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-[5-chloro-3-methyl-2-(methylamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 170961098
3-[[4-[5-chloro-3-methyl-2-(1-piperidin-4-ylethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 170961413
(2S,4S)-4-[4-chloro-2-[6-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-6-methylphenoxy]-2-methylpyrrolidine-1-carboxylic acid
CID 174210085
3-[[4-[5-chloro-3-methyl-2-(piperidin-3-ylmethylamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 170961479
3-[[4-[2-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-5-chlorophenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;hydrochloride
CID 170961614
3-[[4-[5-chloro-2-(1,7-diazaspiro[4.4]nonan-7-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;hydrochloride
CID 170961114
tert-butyl (3aR,6aR)-5-[4-chloro-2-[6-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate
CID 170961030
tert-butyl (2S)-2-[[5-chloro-7-[6-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-fluoroindazol-1-yl]methyl]morpholine-4-carboxylate
CID 170961493
3-[[4-[5-chloro-1-[(5,5-difluoropiperidin-3-yl)methyl]indol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;dihydrochloride
CID 170961428
1-[[4-[5-chloro-3-methyl-2-[[(6S)-6-methylmorpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-4-methylpiperazine-2,6-dione;hydrochloride
CID 170961610
7-[6-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-1-(morpholin-2-ylmethyl)indole-5-carboxylic acid
CID 174206958
6,6-dimethyl-3-[[4-[1-[[(2S)-morpholin-2-yl]methyl]-5-nitroindol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 170961292

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(2-aminoethoxy)-5-chloro-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 3-[[4-[2-(2-aminoethoxy)-5-chloro-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 170961520) is 3-[[4-[2-(2-aminoethoxy)-5-chloro-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 3-[[4-[2-(2-aminoethoxy)-5-chloro-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 3-[[4-[2-(2-aminoethoxy)-5-chloro-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is Cc1cc(Cl)cc(-c2ncnn3cc(CN4C(=O)C5C(C4=O)C5(C)C)cc23)c1OCCN.
What is the InChIKey of 3-[[4-[2-(2-aminoethoxy)-5-chloro-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is SZVNBJKPIYDDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O3/c1-12-6-14(24)8-15(20(12)32-5-4-25)19-16-7-13(10-29(16)27-11-26-19)9-28-21(30)17-18(22(28)31)23(17,2)3/h6-8,10-11,17-18H,4-5,9,25H2,1-3H3.
What are the key properties of 3-[[4-[2-(2-aminoethoxy)-5-chloro-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
3-[[4-[2-(2-aminoethoxy)-5-chloro-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 453.93 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(2-aminoethoxy)-5-chloro-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 170961520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).