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

C25H28N6O2S — CID 66711926

IUPAC5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCc1cc(-c2ccc(S(C)(=O)=O)cc2)n2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc12
InChIInChI=1S/C25H28N6O2S/c1-18-16-23(19-4-10-22(11-5-19)34(3,32)33)31-24(18)17-26-25(28-31)27-20-6-8-21(9-7-20)30-14-12-29(2)13-15-30/h4-11,16-17H,12-15H2,1-3H3,(H,27,28)
InChIKeyDWXRSVCGXNVMJG-UHFFFAOYSA-N
MW476.61 g/mol
LogP3.60
Rot. Bonds5

About 5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine

5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 66711926) has the molecular formula C25H28N6O2S and a molecular weight of 476.61 g/mol. Its IUPAC name is 5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine.

Molecular Properties

Compound Name5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
PubChem CID66711926
Molecular FormulaC25H28N6O2S
Molecular Weight476.61 g/mol
Exact Mass476.20
IUPAC Name5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCc1cc(-c2ccc(S(C)(=O)=O)cc2)n2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc12
InChIInChI=1S/C25H28N6O2S/c1-18-16-23(19-4-10-22(11-5-19)34(3,32)33)31-24(18)17-26-25(28-31)27-20-6-8-21(9-7-20)30-14-12-29(2)13-15-30/h4-11,16-17H,12-15H2,1-3H3,(H,27,28)
InChIKeyDWXRSVCGXNVMJG-UHFFFAOYSA-N
XLogP3.60
TPSA82.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.61
LogP ≤ 53.60
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-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 66711917
N-[4-[4-(diethylamino)piperidin-1-yl]phenyl]-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 66711665
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-[4-(4-methylpiperazin-1-yl)phenyl]-7-(4-methyl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 66712528
7-(3-methylsulfonylphenyl)-N-(4-morpholin-4-ylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 66710786
7-(furan-2-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 67424857
N-(3-methylbenzimidazol-5-yl)-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 66712281
2-methyl-N-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]propane-2-sulfonamide
CID 66710853
N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(3-piperazin-1-ylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 66712093
N-[5-[4-(4-methylpiperazin-1-yl)anilino]-2-pyridinyl]methanesulfonamide
CID 113035788
N-[4-[4-(diethylamino)piperidin-1-yl]phenyl]-7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 66712491

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The IUPAC name of 5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 66711926) is 5-methyl-N-[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 5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The canonical SMILES for 5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine is Cc1cc(-c2ccc(S(C)(=O)=O)cc2)n2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc12.
What is the InChIKey of 5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The InChIKey is DWXRSVCGXNVMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2S/c1-18-16-23(19-4-10-22(11-5-19)34(3,32)33)31-24(18)17-26-25(28-31)27-20-6-8-21(9-7-20)30-14-12-29(2)13-15-30/h4-11,16-17H,12-15H2,1-3H3,(H,27,28).
What are the key properties of 5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine?
5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 476.61 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 66711926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).