N-[3-[2-[4-(4-ethylmorpholin-2-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide

C25H28N6O3S — CID 66711079

IUPACN-[3-[2-[4-(4-ethylmorpholin-2-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide
SMILESCCN1CCOC(c2ccc(Nc3ncc4ccc(-c5cccc(NS(C)(=O)=O)c5)n4n3)cc2)C1
InChIInChI=1S/C25H28N6O3S/c1-3-30-13-14-34-24(17-30)18-7-9-20(10-8-18)27-25-26-16-22-11-12-23(31(22)28-25)19-5-4-6-21(15-19)29-35(2,32)33/h4-12,15-16,24,29H,3,13-14,17H2,1-2H3,(H,27,28)
InChIKeyWPAIHDRLRPTFCA-UHFFFAOYSA-N
MW492.61 g/mol
LogP3.90
Rot. Bonds7

About N-[3-[2-[4-(4-ethylmorpholin-2-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide

N-[3-[2-[4-(4-ethylmorpholin-2-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide (PubChem CID 66711079) has the molecular formula C25H28N6O3S and a molecular weight of 492.61 g/mol. Its IUPAC name is N-[3-[2-[4-(4-ethylmorpholin-2-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[2-[4-(4-ethylmorpholin-2-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide
PubChem CID66711079
Molecular FormulaC25H28N6O3S
Molecular Weight492.61 g/mol
Exact Mass492.19
IUPAC NameN-[3-[2-[4-(4-ethylmorpholin-2-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide
SMILESCCN1CCOC(c2ccc(Nc3ncc4ccc(-c5cccc(NS(C)(=O)=O)c5)n4n3)cc2)C1
InChIInChI=1S/C25H28N6O3S/c1-3-30-13-14-34-24(17-30)18-7-9-20(10-8-18)27-25-26-16-22-11-12-23(31(22)28-25)19-5-4-6-21(15-19)29-35(2,32)33/h4-12,15-16,24,29H,3,13-14,17H2,1-2H3,(H,27,28)
InChIKeyWPAIHDRLRPTFCA-UHFFFAOYSA-N
XLogP3.90
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.61
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-(4-ethylmorpholin-2-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[2-[4-(4-ethylmorpholin-2-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide (CID 66711079) is N-[3-[2-[4-(4-ethylmorpholin-2-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[2-[4-(4-ethylmorpholin-2-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[2-[4-(4-ethylmorpholin-2-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide is CCN1CCOC(c2ccc(Nc3ncc4ccc(-c5cccc(NS(C)(=O)=O)c5)n4n3)cc2)C1.
What is the InChIKey of N-[3-[2-[4-(4-ethylmorpholin-2-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide?
The InChIKey is WPAIHDRLRPTFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O3S/c1-3-30-13-14-34-24(17-30)18-7-9-20(10-8-18)27-25-26-16-22-11-12-23(31(22)28-25)19-5-4-6-21(15-19)29-35(2,32)33/h4-12,15-16,24,29H,3,13-14,17H2,1-2H3,(H,27,28).
What are the key properties of N-[3-[2-[4-(4-ethylmorpholin-2-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide?
N-[3-[2-[4-(4-ethylmorpholin-2-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide has a molecular weight of 492.61 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[4-(4-ethylmorpholin-2-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 66711079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).