methyl (E)-2-[[7-(1-bicyclo[1.1.0]butanyl)-2-[3-fluoro-4-(prop-2-enoylamino)pyrrolidin-1-yl]imidazo[2,1-f][1,2,4]triazin-4-yl]amino]-N-methylpent-2-enimidate

C23H29FN8O2 — CID 145187266

IUPACmethyl (E)-2-[[7-(1-bicyclo[1.1.0]butanyl)-2-[3-fluoro-4-(prop-2-enoylamino)pyrrolidin-1-yl]imidazo[2,1-f][1,2,4]triazin-4-yl]amino]-N-methylpent-2-enimidate
SMILESC=CC(=O)NC1CN(c2nc(NC(=C/CC)/C(=N/C)OC)c3ncc(C45CC4C5)n3n2)CC1F
InChIInChI=1S/C23H29FN8O2/c1-5-7-15(21(25-3)34-4)28-19-20-26-10-17(23-8-13(23)9-23)32(20)30-22(29-19)31-11-14(24)16(12-31)27-18(33)6-2/h6-7,10,13-14,16H,2,5,8-9,11-12H2,1,3-4H3,(H,27,33)(H,28,29,30)/b15-7+,25-21-
InChIKeyIEGKFCXJUJEYJK-NTUOVQQJSA-N
MW468.54 g/mol
LogP2.00
Rot. Bonds8

About methyl (E)-2-[[7-(1-bicyclo[1.1.0]butanyl)-2-[3-fluoro-4-(prop-2-enoylamino)pyrrolidin-1-yl]imidazo[2,1-f][1,2,4]triazin-4-yl]amino]-N-methylpent-2-enimidate

methyl (E)-2-[[7-(1-bicyclo[1.1.0]butanyl)-2-[3-fluoro-4-(prop-2-enoylamino)pyrrolidin-1-yl]imidazo[2,1-f][1,2,4]triazin-4-yl]amino]-N-methylpent-2-enimidate (PubChem CID 145187266) has the molecular formula C23H29FN8O2 and a molecular weight of 468.54 g/mol. Its IUPAC name is methyl (E)-2-[[7-(1-bicyclo[1.1.0]butanyl)-2-[3-fluoro-4-(prop-2-enoylamino)pyrrolidin-1-yl]imidazo[2,1-f][1,2,4]triazin-4-yl]amino]-N-methylpent-2-enimidate.

Molecular Properties

Compound Namemethyl (E)-2-[[7-(1-bicyclo[1.1.0]butanyl)-2-[3-fluoro-4-(prop-2-enoylamino)pyrrolidin-1-yl]imidazo[2,1-f][1,2,4]triazin-4-yl]amino]-N-methylpent-2-enimidate
PubChem CID145187266
Molecular FormulaC23H29FN8O2
Molecular Weight468.54 g/mol
Exact Mass468.24
IUPAC Namemethyl (E)-2-[[7-(1-bicyclo[1.1.0]butanyl)-2-[3-fluoro-4-(prop-2-enoylamino)pyrrolidin-1-yl]imidazo[2,1-f][1,2,4]triazin-4-yl]amino]-N-methylpent-2-enimidate
SMILESC=CC(=O)NC1CN(c2nc(NC(=C/CC)/C(=N/C)OC)c3ncc(C45CC4C5)n3n2)CC1F
InChIInChI=1S/C23H29FN8O2/c1-5-7-15(21(25-3)34-4)28-19-20-26-10-17(23-8-13(23)9-23)32(20)30-22(29-19)31-11-14(24)16(12-31)27-18(33)6-2/h6-7,10,13-14,16H,2,5,8-9,11-12H2,1,3-4H3,(H,27,33)(H,28,29,30)/b15-7+,25-21-
InChIKeyIEGKFCXJUJEYJK-NTUOVQQJSA-N
XLogP2.00
TPSA109.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-2-[[7-(1-bicyclo[1.1.0]butanyl)-2-[3-fluoro-4-(prop-2-enoylamino)pyrrolidin-1-yl]imidazo[2,1-f][1,2,4]triazin-4-yl]amino]-N-methylpent-2-enimidate with MolForge

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Related Compounds

N-[1-[3-(1-bicyclo[1.1.0]butanyl)-8-[(3-methoxy-1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyrazin-6-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide;ethane
CID 145187442
N-[(3R,4S)-1-[6-[(1-ethyl-3-methoxypyrazol-4-yl)amino]-9-methylpurin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide
CID 118073635
N-[(3R,4R)-1-[6-[(1-ethyl-3-methoxypyrazol-4-yl)amino]-9-methylpurin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide
CID 118073630
N-[1-[7-(1-bicyclo[1.1.1]pentanyl)-4-[(3-methoxy-1-methylpyrazol-4-yl)amino]imidazo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide;N-[1-[3-chloro-8-[(3-methoxy-1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyrazin-6-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide;N-[1-[3-cyclopropyl-8-[(3-methoxy-1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyrazin-6-yl]-4-methylpyrrolidin-3-yl]prop-2-enamide;methane;N-[1-[8-[(3-methoxy-1-methylpyrazol-4-yl)amino]-3-propan-2-ylimidazo[1,2-a]pyrazin-6-yl]-4-methylpyrrolidin-3-yl]prop-2-enamide
CID 162194415
N-[1-[9-ethyl-6-[[3-methoxy-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]purin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide
CID 123823380
N-[(3R,4R)-1-[9-ethyl-6-[[3-methoxy-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]purin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide
CID 118073694
N-[1-[7-methoxy-4-[(3-methoxy-1-methylpyrazol-4-yl)amino]imidazo[2,1-f][1,2,4]triazin-2-yl]-4-methylpyrrolidin-3-yl]prop-2-enamide
CID 135225981
N-[(3R,4R)-1-[9-tert-butyl-6-[4-(4-methylpiperazin-1-yl)anilino]purin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide
CID 118073742
N-[(3R,4S)-1-[9-tert-butyl-6-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]purin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide
CID 118073721
N-[(3R,4S)-4-fluoro-1-[6-[[5-methyl-1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]prop-2-enamide
CID 118073740
tert-butyl N-[(3R,4R)-1-[7-ethyl-4-[[3-methoxy-1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidin-3-yl]carbamate
CID 140886481
5-[2-[2-[4-[[2-[(3R,4R)-3-fluoro-4-(prop-2-enoylamino)pyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]ethoxy]-N-methyl-2-phenyl-2H-1,3,4-thiadiazole-3-carboxamide
CID 176613381

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[[7-(1-bicyclo[1.1.0]butanyl)-2-[3-fluoro-4-(prop-2-enoylamino)pyrrolidin-1-yl]imidazo[2,1-f][1,2,4]triazin-4-yl]amino]-N-methylpent-2-enimidate?
The IUPAC name of methyl (E)-2-[[7-(1-bicyclo[1.1.0]butanyl)-2-[3-fluoro-4-(prop-2-enoylamino)pyrrolidin-1-yl]imidazo[2,1-f][1,2,4]triazin-4-yl]amino]-N-methylpent-2-enimidate (CID 145187266) is methyl (E)-2-[[7-(1-bicyclo[1.1.0]butanyl)-2-[3-fluoro-4-(prop-2-enoylamino)pyrrolidin-1-yl]imidazo[2,1-f][1,2,4]triazin-4-yl]amino]-N-methylpent-2-enimidate.
What is the SMILES notation for methyl (E)-2-[[7-(1-bicyclo[1.1.0]butanyl)-2-[3-fluoro-4-(prop-2-enoylamino)pyrrolidin-1-yl]imidazo[2,1-f][1,2,4]triazin-4-yl]amino]-N-methylpent-2-enimidate?
The canonical SMILES for methyl (E)-2-[[7-(1-bicyclo[1.1.0]butanyl)-2-[3-fluoro-4-(prop-2-enoylamino)pyrrolidin-1-yl]imidazo[2,1-f][1,2,4]triazin-4-yl]amino]-N-methylpent-2-enimidate is C=CC(=O)NC1CN(c2nc(NC(=C/CC)/C(=N/C)OC)c3ncc(C45CC4C5)n3n2)CC1F.
What is the InChIKey of methyl (E)-2-[[7-(1-bicyclo[1.1.0]butanyl)-2-[3-fluoro-4-(prop-2-enoylamino)pyrrolidin-1-yl]imidazo[2,1-f][1,2,4]triazin-4-yl]amino]-N-methylpent-2-enimidate?
The InChIKey is IEGKFCXJUJEYJK-NTUOVQQJSA-N. The full InChI is InChI=1S/C23H29FN8O2/c1-5-7-15(21(25-3)34-4)28-19-20-26-10-17(23-8-13(23)9-23)32(20)30-22(29-19)31-11-14(24)16(12-31)27-18(33)6-2/h6-7,10,13-14,16H,2,5,8-9,11-12H2,1,3-4H3,(H,27,33)(H,28,29,30)/b15-7+,25-21-.
What are the key properties of methyl (E)-2-[[7-(1-bicyclo[1.1.0]butanyl)-2-[3-fluoro-4-(prop-2-enoylamino)pyrrolidin-1-yl]imidazo[2,1-f][1,2,4]triazin-4-yl]amino]-N-methylpent-2-enimidate?
methyl (E)-2-[[7-(1-bicyclo[1.1.0]butanyl)-2-[3-fluoro-4-(prop-2-enoylamino)pyrrolidin-1-yl]imidazo[2,1-f][1,2,4]triazin-4-yl]amino]-N-methylpent-2-enimidate has a molecular weight of 468.54 g/mol, XLogP of 2.00, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[[7-(1-bicyclo[1.1.0]butanyl)-2-[3-fluoro-4-(prop-2-enoylamino)pyrrolidin-1-yl]imidazo[2,1-f][1,2,4]triazin-4-yl]amino]-N-methylpent-2-enimidate is sourced from PubChem (CID 145187266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).