N-[2-[2-(2-methoxy-4-piperidin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethanesulfonamide

C26H30N6O3S — CID 67438066

IUPACN-[2-[2-(2-methoxy-4-piperidin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccccc1-c1ccc2cnc(Nc3ccc(C4CCNCC4)cc3OC)nn12
InChIInChI=1S/C26H30N6O3S/c1-3-36(33,34)31-22-7-5-4-6-21(22)24-11-9-20-17-28-26(30-32(20)24)29-23-10-8-19(16-25(23)35-2)18-12-14-27-15-13-18/h4-11,16-18,27,31H,3,12-15H2,1-2H3,(H,29,30)
InChIKeyNWEOGCCANFFVCR-UHFFFAOYSA-N
MW506.63 g/mol
LogP4.38
Rot. Bonds8

About N-[2-[2-(2-methoxy-4-piperidin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethanesulfonamide

N-[2-[2-(2-methoxy-4-piperidin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethanesulfonamide (PubChem CID 67438066) has the molecular formula C26H30N6O3S and a molecular weight of 506.63 g/mol. Its IUPAC name is N-[2-[2-(2-methoxy-4-piperidin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[2-[2-(2-methoxy-4-piperidin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethanesulfonamide
PubChem CID67438066
Molecular FormulaC26H30N6O3S
Molecular Weight506.63 g/mol
Exact Mass506.21
IUPAC NameN-[2-[2-(2-methoxy-4-piperidin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccccc1-c1ccc2cnc(Nc3ccc(C4CCNCC4)cc3OC)nn12
InChIInChI=1S/C26H30N6O3S/c1-3-36(33,34)31-22-7-5-4-6-21(22)24-11-9-20-17-28-26(30-32(20)24)29-23-10-8-19(16-25(23)35-2)18-12-14-27-15-13-18/h4-11,16-18,27,31H,3,12-15H2,1-2H3,(H,29,30)
InChIKeyNWEOGCCANFFVCR-UHFFFAOYSA-N
XLogP4.38
TPSA109.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.63
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-methoxy-4-piperidin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethanesulfonamide?
The IUPAC name of N-[2-[2-(2-methoxy-4-piperidin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethanesulfonamide (CID 67438066) is N-[2-[2-(2-methoxy-4-piperidin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[2-[2-(2-methoxy-4-piperidin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethanesulfonamide?
The canonical SMILES for N-[2-[2-(2-methoxy-4-piperidin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccccc1-c1ccc2cnc(Nc3ccc(C4CCNCC4)cc3OC)nn12.
What is the InChIKey of N-[2-[2-(2-methoxy-4-piperidin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethanesulfonamide?
The InChIKey is NWEOGCCANFFVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O3S/c1-3-36(33,34)31-22-7-5-4-6-21(22)24-11-9-20-17-28-26(30-32(20)24)29-23-10-8-19(16-25(23)35-2)18-12-14-27-15-13-18/h4-11,16-18,27,31H,3,12-15H2,1-2H3,(H,29,30).
What are the key properties of N-[2-[2-(2-methoxy-4-piperidin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethanesulfonamide?
N-[2-[2-(2-methoxy-4-piperidin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethanesulfonamide has a molecular weight of 506.63 g/mol, XLogP of 4.38, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2-methoxy-4-piperidin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethanesulfonamide is sourced from PubChem (CID 67438066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).