N-[[3-[2-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]-N-methylmethanesulfonamide

C50H52N12O6S2 — CID 87398427

IUPACN-[[3-[2-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]-N-methylmethanesulfonamide
SMILESCN(Cc1cccc(-c2ccc3cnc(Nc4ccc5c(c4)NC(=O)C5(C)C)nn23)c1)S(C)(=O)=O.CN(Cc1cccc(-c2ccc3cnc(Nc4ccc5c(c4)NC(=O)C5(C)C)nn23)c1)S(C)(=O)=O
InChIInChI=1S/2C25H26N6O3S/c2*1-25(2)20-10-8-18(13-21(20)28-23(25)32)27-24-26-14-19-9-11-22(31(19)29-24)17-7-5-6-16(12-17)15-30(3)35(4,33)34/h2*5-14H,15H2,1-4H3,(H,27,29)(H,28,32)
InChIKeyFYEAVGONVVEUTQ-UHFFFAOYSA-N
MW981.18 g/mol
LogP7.52
Rot. Bonds12

About N-[[3-[2-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]-N-methylmethanesulfonamide

N-[[3-[2-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]-N-methylmethanesulfonamide (PubChem CID 87398427) has the molecular formula C50H52N12O6S2 and a molecular weight of 981.18 g/mol. Its IUPAC name is N-[[3-[2-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[[3-[2-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]-N-methylmethanesulfonamide
PubChem CID87398427
Molecular FormulaC50H52N12O6S2
Molecular Weight981.18 g/mol
Exact Mass980.36
IUPAC NameN-[[3-[2-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]-N-methylmethanesulfonamide
SMILESCN(Cc1cccc(-c2ccc3cnc(Nc4ccc5c(c4)NC(=O)C5(C)C)nn23)c1)S(C)(=O)=O.CN(Cc1cccc(-c2ccc3cnc(Nc4ccc5c(c4)NC(=O)C5(C)C)nn23)c1)S(C)(=O)=O
InChIInChI=1S/2C25H26N6O3S/c2*1-25(2)20-10-8-18(13-21(20)28-23(25)32)27-24-26-14-19-9-11-22(31(19)29-24)17-7-5-6-16(12-17)15-30(3)35(4,33)34/h2*5-14H,15H2,1-4H3,(H,27,29)(H,28,32)
InChIKeyFYEAVGONVVEUTQ-UHFFFAOYSA-N
XLogP7.52
TPSA217.40 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500981.18
LogP ≤ 57.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[[3-[2-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]-N-methylmethanesulfonamide (CID 87398427) is N-[[3-[2-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[[3-[2-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[[3-[2-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]-N-methylmethanesulfonamide is CN(Cc1cccc(-c2ccc3cnc(Nc4ccc5c(c4)NC(=O)C5(C)C)nn23)c1)S(C)(=O)=O.CN(Cc1cccc(-c2ccc3cnc(Nc4ccc5c(c4)NC(=O)C5(C)C)nn23)c1)S(C)(=O)=O.
What is the InChIKey of N-[[3-[2-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]-N-methylmethanesulfonamide?
The InChIKey is FYEAVGONVVEUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H26N6O3S/c2*1-25(2)20-10-8-18(13-21(20)28-23(25)32)27-24-26-14-19-9-11-22(31(19)29-24)17-7-5-6-16(12-17)15-30(3)35(4,33)34/h2*5-14H,15H2,1-4H3,(H,27,29)(H,28,32).
What are the key properties of N-[[3-[2-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]-N-methylmethanesulfonamide?
N-[[3-[2-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]-N-methylmethanesulfonamide has a molecular weight of 981.18 g/mol, XLogP of 7.52, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 87398427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).