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

C31H28N8O4S — CID 118433906

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]phenyl]-4-hydroxybenzenesulfonamide
SMILESCc1ccn2nc(C(C)Nc3ncnc(N)c3-c3cccc(NS(=O)(=O)c4ccc(O)cc4)c3)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C31H28N8O4S/c1-19-15-16-38-27(19)31(41)39(23-9-4-3-5-10-23)30(36-38)20(2)35-29-26(28(32)33-18-34-29)21-7-6-8-22(17-21)37-44(42,43)25-13-11-24(40)12-14-25/h3-18,20,37,40H,1-2H3,(H3,32,33,34,35)
InChIKeyXWYDQYCBDHVLCC-UHFFFAOYSA-N
MW608.68 g/mol
LogP4.51
Rot. Bonds8

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]phenyl]-4-hydroxybenzenesulfonamide

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 (PubChem CID 118433906) has the molecular formula C31H28N8O4S and a molecular weight of 608.68 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]phenyl]-4-hydroxybenzenesulfonamide.

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]phenyl]-4-hydroxybenzenesulfonamide
PubChem CID118433906
Molecular FormulaC31H28N8O4S
Molecular Weight608.68 g/mol
Exact Mass608.20
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]phenyl]-4-hydroxybenzenesulfonamide
SMILESCc1ccn2nc(C(C)Nc3ncnc(N)c3-c3cccc(NS(=O)(=O)c4ccc(O)cc4)c3)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C31H28N8O4S/c1-19-15-16-38-27(19)31(41)39(23-9-4-3-5-10-23)30(36-38)20(2)35-29-26(28(32)33-18-34-29)21-7-6-8-22(17-21)37-44(42,43)25-13-11-24(40)12-14-25/h3-18,20,37,40H,1-2H3,(H3,32,33,34,35)
InChIKeyXWYDQYCBDHVLCC-UHFFFAOYSA-N
XLogP4.51
TPSA169.53 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.68
LogP ≤ 54.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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]phenyl]-4-hydroxybenzenesulfonamide 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]phenyl]-4-hydroxybenzenesulfonamide?
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]phenyl]-4-hydroxybenzenesulfonamide (CID 118433906) 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]phenyl]-4-hydroxybenzenesulfonamide.
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]phenyl]-4-hydroxybenzenesulfonamide?
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]phenyl]-4-hydroxybenzenesulfonamide is Cc1ccn2nc(C(C)Nc3ncnc(N)c3-c3cccc(NS(=O)(=O)c4ccc(O)cc4)c3)n(-c3ccccc3)c(=O)c12.
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]phenyl]-4-hydroxybenzenesulfonamide?
The InChIKey is XWYDQYCBDHVLCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N8O4S/c1-19-15-16-38-27(19)31(41)39(23-9-4-3-5-10-23)30(36-38)20(2)35-29-26(28(32)33-18-34-29)21-7-6-8-22(17-21)37-44(42,43)25-13-11-24(40)12-14-25/h3-18,20,37,40H,1-2H3,(H3,32,33,34,35).
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]phenyl]-4-hydroxybenzenesulfonamide?
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 has a molecular weight of 608.68 g/mol, XLogP of 4.51, 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-(5-methyl-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 118433906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).