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

C26H30N6O3S — CID 56945495

IUPACN-[2-[2-(2-methoxy-4-piperidin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide
SMILESCOc1cc(C2CCNCC2)ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1
InChIInChI=1S/C26H30N6O3S/c1-31(36(3,33)34)23-7-5-4-6-21(23)24-11-9-20-17-28-26(30-32(20)24)29-22-10-8-19(16-25(22)35-2)18-12-14-27-15-13-18/h4-11,16-18,27H,12-15H2,1-3H3,(H,29,30)
InChIKeyFXEXWMOKUBELTG-UHFFFAOYSA-N
MW506.63 g/mol
LogP4.01
Rot. Bonds7

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

N-[2-[2-(2-methoxy-4-piperidin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide (PubChem CID 56945495) 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]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-[2-(2-methoxy-4-piperidin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide
PubChem CID56945495
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]-N-methylmethanesulfonamide
SMILESCOc1cc(C2CCNCC2)ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1
InChIInChI=1S/C26H30N6O3S/c1-31(36(3,33)34)23-7-5-4-6-21(23)24-11-9-20-17-28-26(30-32(20)24)29-22-10-8-19(16-25(22)35-2)18-12-14-27-15-13-18/h4-11,16-18,27H,12-15H2,1-3H3,(H,29,30)
InChIKeyFXEXWMOKUBELTG-UHFFFAOYSA-N
XLogP4.01
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.63
LogP ≤ 54.01
H-Bond Donors ≤ 52
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]-N-methylmethanesulfonamide?
The IUPAC name of N-[2-[2-(2-methoxy-4-piperidin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide (CID 56945495) is N-[2-[2-(2-methoxy-4-piperidin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide.
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]-N-methylmethanesulfonamide?
The canonical SMILES for N-[2-[2-(2-methoxy-4-piperidin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide is COc1cc(C2CCNCC2)ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1.
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]-N-methylmethanesulfonamide?
The InChIKey is FXEXWMOKUBELTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O3S/c1-31(36(3,33)34)23-7-5-4-6-21(23)24-11-9-20-17-28-26(30-32(20)24)29-22-10-8-19(16-25(22)35-2)18-12-14-27-15-13-18/h4-11,16-18,27H,12-15H2,1-3H3,(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]-N-methylmethanesulfonamide?
N-[2-[2-(2-methoxy-4-piperidin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide has a molecular weight of 506.63 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 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]-N-methylmethanesulfonamide is sourced from PubChem (CID 56945495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).