N-[3-[4-amino-6-[1-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidin-5-yl]phenyl]-4-hydroxybenzenesulfonamide

C30H26N8O4S — CID 90102015

IUPACN-[3-[4-amino-6-[1-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidin-5-yl]phenyl]-4-hydroxybenzenesulfonamide
SMILESCC(Nc1ncnc(N)c1-c1cccc(NS(=O)(=O)c2ccc(O)cc2)c1)c1nn2cccc2c(=O)n1-c1ccccc1
InChIInChI=1S/C30H26N8O4S/c1-19(29-35-37-16-6-11-25(37)30(40)38(29)22-9-3-2-4-10-22)34-28-26(27(31)32-18-33-28)20-7-5-8-21(17-20)36-43(41,42)24-14-12-23(39)13-15-24/h2-19,36,39H,1H3,(H3,31,32,33,34)
InChIKeyADNYYDFGYILIIX-UHFFFAOYSA-N
MW594.66 g/mol
LogP4.20
Rot. Bonds8

About N-[3-[4-amino-6-[1-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidin-5-yl]phenyl]-4-hydroxybenzenesulfonamide

N-[3-[4-amino-6-[1-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidin-5-yl]phenyl]-4-hydroxybenzenesulfonamide (PubChem CID 90102015) has the molecular formula C30H26N8O4S and a molecular weight of 594.66 g/mol. Its IUPAC name is N-[3-[4-amino-6-[1-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidin-5-yl]phenyl]-4-hydroxybenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[4-amino-6-[1-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidin-5-yl]phenyl]-4-hydroxybenzenesulfonamide
PubChem CID90102015
Molecular FormulaC30H26N8O4S
Molecular Weight594.66 g/mol
Exact Mass594.18
IUPAC NameN-[3-[4-amino-6-[1-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidin-5-yl]phenyl]-4-hydroxybenzenesulfonamide
SMILESCC(Nc1ncnc(N)c1-c1cccc(NS(=O)(=O)c2ccc(O)cc2)c1)c1nn2cccc2c(=O)n1-c1ccccc1
InChIInChI=1S/C30H26N8O4S/c1-19(29-35-37-16-6-11-25(37)30(40)38(29)22-9-3-2-4-10-22)34-28-26(27(31)32-18-33-28)20-7-5-8-21(17-20)36-43(41,42)24-14-12-23(39)13-15-24/h2-19,36,39H,1H3,(H3,31,32,33,34)
InChIKeyADNYYDFGYILIIX-UHFFFAOYSA-N
XLogP4.20
TPSA169.53 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.66
LogP ≤ 54.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze N-[3-[4-amino-6-[1-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidin-5-yl]phenyl]-4-hydroxybenzenesulfonamide with MolForge

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Related Compounds

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-hydroxybenzenesulfonamide
CID 118433906
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
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]-2,4-dihydroxybenzenesulfonamide
CID 118433751
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]-5-hydroxyphenyl]-4-methoxybenzenesulfonamide
CID 118433890
[3-[4-amino-6-[[(1S)-1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidin-5-yl]-5-hydroxyphenyl]urea
CID 90102985
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-[[6-amino-5-(3-fluoro-4-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-5-bromo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 118433808
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-[1-[[6-amino-5-[3-hydroxy-5-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 118433912
2-[(1S)-1-[[6-amino-5-[1-(2-fluoro-4-hydroxyphenyl)sulfonyl-4-hydroxyindol-6-yl]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 90102850
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

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-amino-6-[1-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidin-5-yl]phenyl]-4-hydroxybenzenesulfonamide?
The IUPAC name of N-[3-[4-amino-6-[1-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidin-5-yl]phenyl]-4-hydroxybenzenesulfonamide (CID 90102015) is N-[3-[4-amino-6-[1-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidin-5-yl]phenyl]-4-hydroxybenzenesulfonamide.
What is the SMILES notation for N-[3-[4-amino-6-[1-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidin-5-yl]phenyl]-4-hydroxybenzenesulfonamide?
The canonical SMILES for N-[3-[4-amino-6-[1-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidin-5-yl]phenyl]-4-hydroxybenzenesulfonamide is CC(Nc1ncnc(N)c1-c1cccc(NS(=O)(=O)c2ccc(O)cc2)c1)c1nn2cccc2c(=O)n1-c1ccccc1.
What is the InChIKey of N-[3-[4-amino-6-[1-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidin-5-yl]phenyl]-4-hydroxybenzenesulfonamide?
The InChIKey is ADNYYDFGYILIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N8O4S/c1-19(29-35-37-16-6-11-25(37)30(40)38(29)22-9-3-2-4-10-22)34-28-26(27(31)32-18-33-28)20-7-5-8-21(17-20)36-43(41,42)24-14-12-23(39)13-15-24/h2-19,36,39H,1H3,(H3,31,32,33,34).
What are the key properties of N-[3-[4-amino-6-[1-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidin-5-yl]phenyl]-4-hydroxybenzenesulfonamide?
N-[3-[4-amino-6-[1-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidin-5-yl]phenyl]-4-hydroxybenzenesulfonamide has a molecular weight of 594.66 g/mol, XLogP of 4.20, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-amino-6-[1-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidin-5-yl]phenyl]-4-hydroxybenzenesulfonamide is sourced from PubChem (CID 90102015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).