[3-fluoro-5-[4-[[(1S)-1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanesulfonamide

C28H25FN8O3S — CID 142798216

IUPAC[3-fluoro-5-[4-[[(1S)-1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanesulfonamide
SMILESCc1ccn2nc([C@H](C)Nc3ncnc4[nH]cc(-c5cc(F)cc(CS(N)(=O)=O)c5)c34)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C28H25FN8O3S/c1-16-8-9-36-24(16)28(38)37(21-6-4-3-5-7-21)27(35-36)17(2)34-26-23-22(13-31-25(23)32-15-33-26)19-10-18(11-20(29)12-19)14-41(30,39)40/h3-13,15,17H,14H2,1-2H3,(H2,30,39,40)(H2,31,32,33,34)/t17-/m0/s1
InChIKeyPNCTULZDOJKPAB-KRWDZBQOSA-N
MW572.63 g/mol
LogP3.83
Rot. Bonds7

About [3-fluoro-5-[4-[[(1S)-1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanesulfonamide

[3-fluoro-5-[4-[[(1S)-1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanesulfonamide (PubChem CID 142798216) has the molecular formula C28H25FN8O3S and a molecular weight of 572.63 g/mol. Its IUPAC name is [3-fluoro-5-[4-[[(1S)-1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound Name[3-fluoro-5-[4-[[(1S)-1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanesulfonamide
PubChem CID142798216
Molecular FormulaC28H25FN8O3S
Molecular Weight572.63 g/mol
Exact Mass572.18
IUPAC Name[3-fluoro-5-[4-[[(1S)-1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanesulfonamide
SMILESCc1ccn2nc([C@H](C)Nc3ncnc4[nH]cc(-c5cc(F)cc(CS(N)(=O)=O)c5)c34)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C28H25FN8O3S/c1-16-8-9-36-24(16)28(38)37(21-6-4-3-5-7-21)27(35-36)17(2)34-26-23-22(13-31-25(23)32-15-33-26)19-10-18(11-20(29)12-19)14-41(30,39)40/h3-13,15,17H,14H2,1-2H3,(H2,30,39,40)(H2,31,32,33,34)/t17-/m0/s1
InChIKeyPNCTULZDOJKPAB-KRWDZBQOSA-N
XLogP3.83
TPSA153.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.63
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [3-fluoro-5-[4-[[(1S)-1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanesulfonamide with MolForge

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Related Compounds

[3-(methanesulfonamido)-5-[4-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl] methanesulfonate
CID 90102666
2-[(1S)-1-[[5-[1-(2-hydroxyethyl)pyrazol-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 136623670
2-[(1S)-1-[[5-[4-(dimethylsulfamoylamino)-2-hydroxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazine
CID 118433717
3-methoxy-5-[4-[[(1S)-1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
CID 118433930
N-[3-[4-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-5-morpholin-4-ylphenyl]methanesulfonamide
CID 90102642
N-benzyl-4-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 118433731
2-[1-[[6-amino-5-(3-fluoro-4-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 90102615
N-[5-[4-amino-6-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidin-5-yl]-2-oxo-1H-pyridin-3-yl]-4-methoxybenzenesulfonamide
CID 118433846
2-[(1S)-1-[[5-(3-amino-5-hydroxyphenyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 90103036
N-[3-[4-amino-6-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidin-5-yl]phenyl]-4-hydroxy-3-methylbenzenesulfonamide
CID 118433764
2-[1-[[6-amino-5-[3-(difluoromethyl)-5-hydroxyphenyl]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 118433877
2-[(1S)-1-[[5-(4-fluoro-2-methoxyphenyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 131736249

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-5-[4-[[(1S)-1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanesulfonamide?
The IUPAC name of [3-fluoro-5-[4-[[(1S)-1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanesulfonamide (CID 142798216) is [3-fluoro-5-[4-[[(1S)-1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanesulfonamide.
What is the SMILES notation for [3-fluoro-5-[4-[[(1S)-1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanesulfonamide?
The canonical SMILES for [3-fluoro-5-[4-[[(1S)-1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanesulfonamide is Cc1ccn2nc([C@H](C)Nc3ncnc4[nH]cc(-c5cc(F)cc(CS(N)(=O)=O)c5)c34)n(-c3ccccc3)c(=O)c12.
What is the InChIKey of [3-fluoro-5-[4-[[(1S)-1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanesulfonamide?
The InChIKey is PNCTULZDOJKPAB-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H25FN8O3S/c1-16-8-9-36-24(16)28(38)37(21-6-4-3-5-7-21)27(35-36)17(2)34-26-23-22(13-31-25(23)32-15-33-26)19-10-18(11-20(29)12-19)14-41(30,39)40/h3-13,15,17H,14H2,1-2H3,(H2,30,39,40)(H2,31,32,33,34)/t17-/m0/s1.
What are the key properties of [3-fluoro-5-[4-[[(1S)-1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanesulfonamide?
[3-fluoro-5-[4-[[(1S)-1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanesulfonamide has a molecular weight of 572.63 g/mol, XLogP of 3.83, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-5-[4-[[(1S)-1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 142798216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).