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

C31H28N8O5S — CID 118433751

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]-2,4-dihydroxybenzenesulfonamide

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 (PubChem CID 118433751) has the molecular formula C31H28N8O5S and a molecular weight of 624.68 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]-2,4-dihydroxybenzenesulfonamide.

Molecular Properties

• Compound Name: 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
• PubChem CID: 118433751
• Molecular Formula: C31H28N8O5S
• Molecular Weight: 624.68 g/mol
• Exact Mass: 624.19
• IUPAC Name: 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
• SMILES: Cc1ccn2nc(C(C)Nc3ncnc(N)c3-c3cccc(NS(=O)(=O)c4ccc(O)cc4O)c3)n(-c3ccccc3)c(=O)c12
• InChI: InChI=1S/C31H28N8O5S/c1-18-13-14-38-27(18)31(42)39(22-9-4-3-5-10-22)30(36-38)19(2)35-29-26(28(32)33-17-34-29)20-7-6-8-21(15-20)37-45(43,44)25-12-11-23(40)16-24(25)41/h3-17,19,37,40-41H,1-2H3,(H3,32,33,34,35)
• InChIKey: MVHDOMPZPJLTIY-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 189.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.68
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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]-2,4-dihydroxybenzenesulfonamide?

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]-2,4-dihydroxybenzenesulfonamide (CID 118433751) 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]-2,4-dihydroxybenzenesulfonamide.

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]-2,4-dihydroxybenzenesulfonamide?

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]-2,4-dihydroxybenzenesulfonamide is Cc1ccn2nc(C(C)Nc3ncnc(N)c3-c3cccc(NS(=O)(=O)c4ccc(O)cc4O)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]-2,4-dihydroxybenzenesulfonamide?

The InChIKey is MVHDOMPZPJLTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N8O5S/c1-18-13-14-38-27(18)31(42)39(22-9-4-3-5-10-22)30(36-38)19(2)35-29-26(28(32)33-17-34-29)20-7-6-8-21(15-20)37-45(43,44)25-12-11-23(40)16-24(25)41/h3-17,19,37,40-41H,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]-2,4-dihydroxybenzenesulfonamide?

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 has a molecular weight of 624.68 g/mol, XLogP of 4.22, 8 rotatable bonds, 5 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]phenyl]-2,4-dihydroxybenzenesulfonamide is sourced from PubChem (CID 118433751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).