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

C32H30N8O5S — CID 118433890

IUPACN-[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
SMILESCOc1ccc(S(=O)(=O)Nc2cc(O)cc(-c3c(N)ncnc3NC(C)c3nn4ccc(C)c4c(=O)n3-c3ccccc3)c2)cc1
InChIInChI=1S/C32H30N8O5S/c1-19-13-14-39-28(19)32(42)40(23-7-5-4-6-8-23)31(37-39)20(2)36-30-27(29(33)34-18-35-30)21-15-22(17-24(41)16-21)38-46(43,44)26-11-9-25(45-3)10-12-26/h4-18,20,38,41H,1-3H3,(H3,33,34,35,36)
InChIKeyWEPNOYYPXLXRBS-UHFFFAOYSA-N
MW638.71 g/mol
LogP4.52
Rot. Bonds9

About 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

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 (PubChem CID 118433890) has the molecular formula C32H30N8O5S and a molecular weight of 638.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID118433890
Molecular FormulaC32H30N8O5S
Molecular Weight638.71 g/mol
Exact Mass638.21
IUPAC NameN-[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
SMILESCOc1ccc(S(=O)(=O)Nc2cc(O)cc(-c3c(N)ncnc3NC(C)c3nn4ccc(C)c4c(=O)n3-c3ccccc3)c2)cc1
InChIInChI=1S/C32H30N8O5S/c1-19-13-14-39-28(19)32(42)40(23-7-5-4-6-8-23)31(37-39)20(2)36-30-27(29(33)34-18-35-30)21-15-22(17-24(41)16-21)38-46(43,44)26-11-9-25(45-3)10-12-26/h4-18,20,38,41H,1-3H3,(H3,33,34,35,36)
InChIKeyWEPNOYYPXLXRBS-UHFFFAOYSA-N
XLogP4.52
TPSA178.76 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.71
LogP ≤ 54.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(S(=O)(=O)Nc2cc(O)cc(-c3c(N)ncnc3NC(C)c3nn4ccc(C)c4c(=O)n3-c3ccccc3)c2)cc1.
What is the InChIKey of 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?
The InChIKey is WEPNOYYPXLXRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N8O5S/c1-19-13-14-39-28(19)32(42)40(23-7-5-4-6-8-23)31(37-39)20(2)36-30-27(29(33)34-18-35-30)21-15-22(17-24(41)16-21)38-46(43,44)26-11-9-25(45-3)10-12-26/h4-18,20,38,41H,1-3H3,(H3,33,34,35,36).
What are the key properties of 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?
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 has a molecular weight of 638.71 g/mol, XLogP of 4.52, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118433890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).