N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine

C24H25FN6O2S — CID 66711917

IUPACN-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCN1CCN(c2ccc(Nc3ncc4ccc(-c5ccc(S(C)(=O)=O)cc5)n4n3)cc2F)CC1
InChIInChI=1S/C24H25FN6O2S/c1-29-11-13-30(14-12-29)23-9-5-18(15-21(23)25)27-24-26-16-19-6-10-22(31(19)28-24)17-3-7-20(8-4-17)34(2,32)33/h3-10,15-16H,11-14H2,1-2H3,(H,27,28)
InChIKeyHZSRTCFHNSVMHE-UHFFFAOYSA-N
MW480.57 g/mol
LogP3.43
Rot. Bonds5

About N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine

N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 66711917) has the molecular formula C24H25FN6O2S and a molecular weight of 480.57 g/mol. Its IUPAC name is N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine.

Molecular Properties

Compound NameN-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
PubChem CID66711917
Molecular FormulaC24H25FN6O2S
Molecular Weight480.57 g/mol
Exact Mass480.17
IUPAC NameN-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCN1CCN(c2ccc(Nc3ncc4ccc(-c5ccc(S(C)(=O)=O)cc5)n4n3)cc2F)CC1
InChIInChI=1S/C24H25FN6O2S/c1-29-11-13-30(14-12-29)23-9-5-18(15-21(23)25)27-24-26-16-19-6-10-22(31(19)28-24)17-3-7-20(8-4-17)34(2,32)33/h3-10,15-16H,11-14H2,1-2H3,(H,27,28)
InChIKeyHZSRTCFHNSVMHE-UHFFFAOYSA-N
XLogP3.43
TPSA82.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methylbenzimidazol-5-yl)-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 66712281
5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 66711926
N-[4-[4-(diethylamino)piperidin-1-yl]phenyl]-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 66711665
N-tert-butyl-3-[2-[3-fluoro-4-[4-(2-hydroxypropyl)piperazin-1-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide
CID 66712752
N-[4-(4-methylpiperazin-1-yl)phenyl]-7-phenylpyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 46220497
7-[4-(methoxymethyl)phenyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 66712504
N-(3-fluoro-4-morpholin-4-ylphenyl)-7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 66710818
7-(3-methylsulfonylphenyl)-N-(4-morpholin-4-ylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 66710786
N-[3-(4-methylpiperazin-1-yl)phenyl]-7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 66711644
N-[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-2-amine
CID 141314550
N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(3-piperazin-1-ylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 66712093
7-(furan-2-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 67424857

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The IUPAC name of N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 66711917) is N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine.
What is the SMILES notation for N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The canonical SMILES for N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine is CN1CCN(c2ccc(Nc3ncc4ccc(-c5ccc(S(C)(=O)=O)cc5)n4n3)cc2F)CC1.
What is the InChIKey of N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The InChIKey is HZSRTCFHNSVMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN6O2S/c1-29-11-13-30(14-12-29)23-9-5-18(15-21(23)25)27-24-26-16-19-6-10-22(31(19)28-24)17-3-7-20(8-4-17)34(2,32)33/h3-10,15-16H,11-14H2,1-2H3,(H,27,28).
What are the key properties of N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine?
N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 480.57 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 66711917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).