N-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide

C24H27N7O2S — CID 54577895

IUPACN-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide
SMILESCN1CCN(c2ccc(Nc3ncc4ccc(-c5ccccc5NS(C)(=O)=O)n4n3)cc2)CC1
InChIInChI=1S/C24H27N7O2S/c1-29-13-15-30(16-14-29)19-9-7-18(8-10-19)26-24-25-17-20-11-12-23(31(20)27-24)21-5-3-4-6-22(21)28-34(2,32)33/h3-12,17,28H,13-16H2,1-2H3,(H,26,27)
InChIKeyJUNCBMUICVPMDN-UHFFFAOYSA-N
MW477.59 g/mol
LogP3.26
Rot. Bonds6

About N-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide

N-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide (PubChem CID 54577895) has the molecular formula C24H27N7O2S and a molecular weight of 477.59 g/mol. Its IUPAC name is N-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide
PubChem CID54577895
Molecular FormulaC24H27N7O2S
Molecular Weight477.59 g/mol
Exact Mass477.19
IUPAC NameN-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide
SMILESCN1CCN(c2ccc(Nc3ncc4ccc(-c5ccccc5NS(C)(=O)=O)n4n3)cc2)CC1
InChIInChI=1S/C24H27N7O2S/c1-29-13-15-30(16-14-29)19-9-7-18(8-10-19)26-24-25-17-20-11-12-23(31(20)27-24)21-5-3-4-6-22(21)28-34(2,32)33/h3-12,17,28H,13-16H2,1-2H3,(H,26,27)
InChIKeyJUNCBMUICVPMDN-UHFFFAOYSA-N
XLogP3.26
TPSA94.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide (CID 54577895) is N-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide is CN1CCN(c2ccc(Nc3ncc4ccc(-c5ccccc5NS(C)(=O)=O)n4n3)cc2)CC1.
What is the InChIKey of N-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide?
The InChIKey is JUNCBMUICVPMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O2S/c1-29-13-15-30(16-14-29)19-9-7-18(8-10-19)26-24-25-17-20-11-12-23(31(20)27-24)21-5-3-4-6-22(21)28-34(2,32)33/h3-12,17,28H,13-16H2,1-2H3,(H,26,27).
What are the key properties of N-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide?
N-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide has a molecular weight of 477.59 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 54577895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).