N-[2-[2-[3-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide

C52H58N14O6S2 — CID 87399148

IUPACN-[2-[2-[3-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide
SMILESCN1CCN(C)C(c2cccc(Nc3ncc4ccc(-c5ccccc5N(C)S(C)(=O)=O)n4n3)c2)C1=O.CN1CCN(C)C(c2cccc(Nc3ncc4ccc(-c5ccccc5N(C)S(C)(=O)=O)n4n3)c2)C1=O
InChIInChI=1S/2C26H29N7O3S/c2*1-30-14-15-31(2)25(34)24(30)18-8-7-9-19(16-18)28-26-27-17-20-12-13-23(33(20)29-26)21-10-5-6-11-22(21)32(3)37(4,35)36/h2*5-13,16-17,24H,14-15H2,1-4H3,(H,28,29)
InChIKeyIZEGUIDUBPSJFJ-UHFFFAOYSA-N
MW1039.26 g/mol
LogP5.96
Rot. Bonds12

About N-[2-[2-[3-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide

N-[2-[2-[3-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide (PubChem CID 87399148) has the molecular formula C52H58N14O6S2 and a molecular weight of 1039.26 g/mol. Its IUPAC name is N-[2-[2-[3-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-[2-[3-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide
PubChem CID87399148
Molecular FormulaC52H58N14O6S2
Molecular Weight1039.26 g/mol
Exact Mass1038.41
IUPAC NameN-[2-[2-[3-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide
SMILESCN1CCN(C)C(c2cccc(Nc3ncc4ccc(-c5ccccc5N(C)S(C)(=O)=O)n4n3)c2)C1=O.CN1CCN(C)C(c2cccc(Nc3ncc4ccc(-c5ccccc5N(C)S(C)(=O)=O)n4n3)c2)C1=O
InChIInChI=1S/2C26H29N7O3S/c2*1-30-14-15-31(2)25(34)24(30)18-8-7-9-19(16-18)28-26-27-17-20-12-13-23(33(20)29-26)21-10-5-6-11-22(21)32(3)37(4,35)36/h2*5-13,16-17,24H,14-15H2,1-4H3,(H,28,29)
InChIKeyIZEGUIDUBPSJFJ-UHFFFAOYSA-N
XLogP5.96
TPSA206.30 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001039.26
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[3-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[2-[2-[3-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide (CID 87399148) is N-[2-[2-[3-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[2-[2-[3-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[2-[2-[3-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide is CN1CCN(C)C(c2cccc(Nc3ncc4ccc(-c5ccccc5N(C)S(C)(=O)=O)n4n3)c2)C1=O.CN1CCN(C)C(c2cccc(Nc3ncc4ccc(-c5ccccc5N(C)S(C)(=O)=O)n4n3)c2)C1=O.
What is the InChIKey of N-[2-[2-[3-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide?
The InChIKey is IZEGUIDUBPSJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H29N7O3S/c2*1-30-14-15-31(2)25(34)24(30)18-8-7-9-19(16-18)28-26-27-17-20-12-13-23(33(20)29-26)21-10-5-6-11-22(21)32(3)37(4,35)36/h2*5-13,16-17,24H,14-15H2,1-4H3,(H,28,29).
What are the key properties of N-[2-[2-[3-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide?
N-[2-[2-[3-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide has a molecular weight of 1039.26 g/mol, XLogP of 5.96, 12 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[3-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 87399148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).