3-[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-5-methyl-N-[(4-sulfamoylphenyl)methyl]benzamide

C28H26N10O3S — CID 78322205

IUPAC3-[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-5-methyl-N-[(4-sulfamoylphenyl)methyl]benzamide
SMILESCc1cc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)cc(-c2nc([C@H](C)Nc3ncnc(N)c3C#N)nn3cccc23)c1
InChIInChI=1S/C28H26N10O3S/c1-16-10-19(12-20(11-16)28(39)32-14-18-5-7-21(8-6-18)42(31,40)41)24-23-4-3-9-38(23)37-26(36-24)17(2)35-27-22(13-29)25(30)33-15-34-27/h3-12,15,17H,14H2,1-2H3,(H,32,39)(H2,31,40,41)(H3,30,33,34,35)/t17-/m0/s1
InChIKeyWGACOVTYJLAJNW-KRWDZBQOSA-N
MW582.65 g/mol
LogP2.70
Rot. Bonds8

About 3-[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-5-methyl-N-[(4-sulfamoylphenyl)methyl]benzamide

3-[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-5-methyl-N-[(4-sulfamoylphenyl)methyl]benzamide (PubChem CID 78322205) has the molecular formula C28H26N10O3S and a molecular weight of 582.65 g/mol. Its IUPAC name is 3-[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-5-methyl-N-[(4-sulfamoylphenyl)methyl]benzamide.

Molecular Properties

Compound Name3-[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-5-methyl-N-[(4-sulfamoylphenyl)methyl]benzamide
PubChem CID78322205
Molecular FormulaC28H26N10O3S
Molecular Weight582.65 g/mol
Exact Mass582.19
IUPAC Name3-[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-5-methyl-N-[(4-sulfamoylphenyl)methyl]benzamide
SMILESCc1cc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)cc(-c2nc([C@H](C)Nc3ncnc(N)c3C#N)nn3cccc23)c1
InChIInChI=1S/C28H26N10O3S/c1-16-10-19(12-20(11-16)28(39)32-14-18-5-7-21(8-6-18)42(31,40)41)24-23-4-3-9-38(23)37-26(36-24)17(2)35-27-22(13-29)25(30)33-15-34-27/h3-12,15,17H,14H2,1-2H3,(H,32,39)(H2,31,40,41)(H3,30,33,34,35)/t17-/m0/s1
InChIKeyWGACOVTYJLAJNW-KRWDZBQOSA-N
XLogP2.70
TPSA207.07 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.65
LogP ≤ 52.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 3-[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-5-methyl-N-[(4-sulfamoylphenyl)methyl]benzamide with MolForge

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Related Compounds

3-[2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-5-methylbenzamide
CID 90344708
(2S)-2-[[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-(4-hydroxyphenyl)propanamide
CID 78321889
2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-N-benzyl-5-fluoroquinoline-3-carboxamide
CID 67124405
1-propan-2-yl-N-[(4-sulfamoylphenyl)methyl]indole-5-carboxamide
CID 71703823
3,5-dimethyl-N-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]benzamide
CID 2468601
4-amino-6-[[(1S)-1-[5-methyl-4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 90345150
2,6-dichloro-N-[(4-sulfamoylphenyl)methyl]pyridine-4-carboxamide
CID 84580537
4-amino-6-[[(1S)-1-[4-[(3S,5R)-4-[(3-hydroxyphenyl)methyl]-3,5-dimethylpiperazin-1-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 90344688
4-amino-6-[[(1S)-1-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]amino]pyrimidine-5-carbonitrile
CID 70674587
3,5-dimethoxy-N-[(4-sulfamoylphenyl)methyl]benzamide
CID 1011870
3,5-dimethyl-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 2683013
4-amino-6-[[(1S)-1-[5-bromo-4-(oxan-4-ylmethoxy)pyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 78321887

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-5-methyl-N-[(4-sulfamoylphenyl)methyl]benzamide?
The IUPAC name of 3-[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-5-methyl-N-[(4-sulfamoylphenyl)methyl]benzamide (CID 78322205) is 3-[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-5-methyl-N-[(4-sulfamoylphenyl)methyl]benzamide.
What is the SMILES notation for 3-[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-5-methyl-N-[(4-sulfamoylphenyl)methyl]benzamide?
The canonical SMILES for 3-[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-5-methyl-N-[(4-sulfamoylphenyl)methyl]benzamide is Cc1cc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)cc(-c2nc([C@H](C)Nc3ncnc(N)c3C#N)nn3cccc23)c1.
What is the InChIKey of 3-[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-5-methyl-N-[(4-sulfamoylphenyl)methyl]benzamide?
The InChIKey is WGACOVTYJLAJNW-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H26N10O3S/c1-16-10-19(12-20(11-16)28(39)32-14-18-5-7-21(8-6-18)42(31,40)41)24-23-4-3-9-38(23)37-26(36-24)17(2)35-27-22(13-29)25(30)33-15-34-27/h3-12,15,17H,14H2,1-2H3,(H,32,39)(H2,31,40,41)(H3,30,33,34,35)/t17-/m0/s1.
What are the key properties of 3-[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-5-methyl-N-[(4-sulfamoylphenyl)methyl]benzamide?
3-[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-5-methyl-N-[(4-sulfamoylphenyl)methyl]benzamide has a molecular weight of 582.65 g/mol, XLogP of 2.70, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-5-methyl-N-[(4-sulfamoylphenyl)methyl]benzamide is sourced from PubChem (CID 78322205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).