N-[2-[2-[5-fluoro-4-[4-(2-hydroxypropyl)piperazin-1-yl]-2-methylsulfanylanilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide

C28H34FN7O3S2 — CID 66711420

IUPACN-[2-[2-[5-fluoro-4-[4-(2-hydroxypropyl)piperazin-1-yl]-2-methylsulfanylanilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide
SMILESCSc1cc(N2CCN(CC(C)O)CC2)c(F)cc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1
InChIInChI=1S/C28H34FN7O3S2/c1-19(37)18-34-11-13-35(14-12-34)26-16-27(40-3)23(15-22(26)29)31-28-30-17-20-9-10-25(36(20)32-28)21-7-5-6-8-24(21)33(2)41(4,38)39/h5-10,15-17,19,37H,11-14,18H2,1-4H3,(H,31,32)
InChIKeyDQGIDGIJIWEBTB-UHFFFAOYSA-N
MW599.76 g/mol
LogP3.90
Rot. Bonds9

About N-[2-[2-[5-fluoro-4-[4-(2-hydroxypropyl)piperazin-1-yl]-2-methylsulfanylanilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide

N-[2-[2-[5-fluoro-4-[4-(2-hydroxypropyl)piperazin-1-yl]-2-methylsulfanylanilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide (PubChem CID 66711420) has the molecular formula C28H34FN7O3S2 and a molecular weight of 599.76 g/mol. Its IUPAC name is N-[2-[2-[5-fluoro-4-[4-(2-hydroxypropyl)piperazin-1-yl]-2-methylsulfanylanilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-[2-[5-fluoro-4-[4-(2-hydroxypropyl)piperazin-1-yl]-2-methylsulfanylanilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide
PubChem CID66711420
Molecular FormulaC28H34FN7O3S2
Molecular Weight599.76 g/mol
Exact Mass599.21
IUPAC NameN-[2-[2-[5-fluoro-4-[4-(2-hydroxypropyl)piperazin-1-yl]-2-methylsulfanylanilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide
SMILESCSc1cc(N2CCN(CC(C)O)CC2)c(F)cc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1
InChIInChI=1S/C28H34FN7O3S2/c1-19(37)18-34-11-13-35(14-12-34)26-16-27(40-3)23(15-22(26)29)31-28-30-17-20-9-10-25(36(20)32-28)21-7-5-6-8-24(21)33(2)41(4,38)39/h5-10,15-17,19,37H,11-14,18H2,1-4H3,(H,31,32)
InChIKeyDQGIDGIJIWEBTB-UHFFFAOYSA-N
XLogP3.90
TPSA106.31 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.76
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[5-fluoro-4-[4-(2-hydroxypropyl)piperazin-1-yl]-2-methylsulfanylanilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[2-[2-[5-fluoro-4-[4-(2-hydroxypropyl)piperazin-1-yl]-2-methylsulfanylanilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide (CID 66711420) is N-[2-[2-[5-fluoro-4-[4-(2-hydroxypropyl)piperazin-1-yl]-2-methylsulfanylanilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[2-[2-[5-fluoro-4-[4-(2-hydroxypropyl)piperazin-1-yl]-2-methylsulfanylanilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[2-[2-[5-fluoro-4-[4-(2-hydroxypropyl)piperazin-1-yl]-2-methylsulfanylanilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide is CSc1cc(N2CCN(CC(C)O)CC2)c(F)cc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1.
What is the InChIKey of N-[2-[2-[5-fluoro-4-[4-(2-hydroxypropyl)piperazin-1-yl]-2-methylsulfanylanilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide?
The InChIKey is DQGIDGIJIWEBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN7O3S2/c1-19(37)18-34-11-13-35(14-12-34)26-16-27(40-3)23(15-22(26)29)31-28-30-17-20-9-10-25(36(20)32-28)21-7-5-6-8-24(21)33(2)41(4,38)39/h5-10,15-17,19,37H,11-14,18H2,1-4H3,(H,31,32).
What are the key properties of N-[2-[2-[5-fluoro-4-[4-(2-hydroxypropyl)piperazin-1-yl]-2-methylsulfanylanilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide?
N-[2-[2-[5-fluoro-4-[4-(2-hydroxypropyl)piperazin-1-yl]-2-methylsulfanylanilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide has a molecular weight of 599.76 g/mol, XLogP of 3.90, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[5-fluoro-4-[4-(2-hydroxypropyl)piperazin-1-yl]-2-methylsulfanylanilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 66711420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).