N-[2-[2-[4-[1-(2-hydroxyethyl)piperidin-4-yl]-2-methoxyanilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide

C28H34N6O4S — CID 56945493

IUPACN-[2-[2-[4-[1-(2-hydroxyethyl)piperidin-4-yl]-2-methoxyanilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide
SMILESCOc1cc(C2CCN(CCO)CC2)ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1
InChIInChI=1S/C28H34N6O4S/c1-32(39(3,36)37)25-7-5-4-6-23(25)26-11-9-22-19-29-28(31-34(22)26)30-24-10-8-21(18-27(24)38-2)20-12-14-33(15-13-20)16-17-35/h4-11,18-20,35H,12-17H2,1-3H3,(H,30,31)
InChIKeySYZCXHIZVIOJHP-UHFFFAOYSA-N
MW550.69 g/mol
LogP3.72
Rot. Bonds9

About N-[2-[2-[4-[1-(2-hydroxyethyl)piperidin-4-yl]-2-methoxyanilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide

N-[2-[2-[4-[1-(2-hydroxyethyl)piperidin-4-yl]-2-methoxyanilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide (PubChem CID 56945493) has the molecular formula C28H34N6O4S and a molecular weight of 550.69 g/mol. Its IUPAC name is N-[2-[2-[4-[1-(2-hydroxyethyl)piperidin-4-yl]-2-methoxyanilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-[2-[4-[1-(2-hydroxyethyl)piperidin-4-yl]-2-methoxyanilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide
PubChem CID56945493
Molecular FormulaC28H34N6O4S
Molecular Weight550.69 g/mol
Exact Mass550.24
IUPAC NameN-[2-[2-[4-[1-(2-hydroxyethyl)piperidin-4-yl]-2-methoxyanilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide
SMILESCOc1cc(C2CCN(CCO)CC2)ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1
InChIInChI=1S/C28H34N6O4S/c1-32(39(3,36)37)25-7-5-4-6-23(25)26-11-9-22-19-29-28(31-34(22)26)30-24-10-8-21(18-27(24)38-2)20-12-14-33(15-13-20)16-17-35/h4-11,18-20,35H,12-17H2,1-3H3,(H,30,31)
InChIKeySYZCXHIZVIOJHP-UHFFFAOYSA-N
XLogP3.72
TPSA112.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.69
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[2-[2-[4-[1-(2-hydroxyethyl)piperidin-4-yl]-2-methoxyanilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[4-[1-(2-hydroxyethyl)piperidin-4-yl]-2-methoxyanilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[2-[2-[4-[1-(2-hydroxyethyl)piperidin-4-yl]-2-methoxyanilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide (CID 56945493) is N-[2-[2-[4-[1-(2-hydroxyethyl)piperidin-4-yl]-2-methoxyanilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[2-[2-[4-[1-(2-hydroxyethyl)piperidin-4-yl]-2-methoxyanilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[2-[2-[4-[1-(2-hydroxyethyl)piperidin-4-yl]-2-methoxyanilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide is COc1cc(C2CCN(CCO)CC2)ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1.
What is the InChIKey of N-[2-[2-[4-[1-(2-hydroxyethyl)piperidin-4-yl]-2-methoxyanilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide?
The InChIKey is SYZCXHIZVIOJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O4S/c1-32(39(3,36)37)25-7-5-4-6-23(25)26-11-9-22-19-29-28(31-34(22)26)30-24-10-8-21(18-27(24)38-2)20-12-14-33(15-13-20)16-17-35/h4-11,18-20,35H,12-17H2,1-3H3,(H,30,31).
What are the key properties of N-[2-[2-[4-[1-(2-hydroxyethyl)piperidin-4-yl]-2-methoxyanilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide?
N-[2-[2-[4-[1-(2-hydroxyethyl)piperidin-4-yl]-2-methoxyanilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide has a molecular weight of 550.69 g/mol, XLogP of 3.72, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[4-[1-(2-hydroxyethyl)piperidin-4-yl]-2-methoxyanilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 56945493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).