N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-(3-nitrophenoxy)pyrrolo[2,1-f][1,2,4]triazin-2-amine

C24H25N7O4 — CID 58407962

IUPACN-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-(3-nitrophenoxy)pyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1nc(Oc2cccc([N+](=O)[O-])c2)c2cccn2n1
InChIInChI=1S/C24H25N7O4/c1-28-11-13-29(14-12-28)17-8-9-20(22(16-17)34-2)25-24-26-23(21-7-4-10-30(21)27-24)35-19-6-3-5-18(15-19)31(32)33/h3-10,15-16H,11-14H2,1-2H3,(H,25,27)
InChIKeyOWJJPBYEPDJCQT-UHFFFAOYSA-N
MW475.51 g/mol
LogP3.93
Rot. Bonds7

About N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-(3-nitrophenoxy)pyrrolo[2,1-f][1,2,4]triazin-2-amine

N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-(3-nitrophenoxy)pyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 58407962) has the molecular formula C24H25N7O4 and a molecular weight of 475.51 g/mol. Its IUPAC name is N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-(3-nitrophenoxy)pyrrolo[2,1-f][1,2,4]triazin-2-amine.

Molecular Properties

Compound NameN-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-(3-nitrophenoxy)pyrrolo[2,1-f][1,2,4]triazin-2-amine
PubChem CID58407962
Molecular FormulaC24H25N7O4
Molecular Weight475.51 g/mol
Exact Mass475.20
IUPAC NameN-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-(3-nitrophenoxy)pyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1nc(Oc2cccc([N+](=O)[O-])c2)c2cccn2n1
InChIInChI=1S/C24H25N7O4/c1-28-11-13-29(14-12-28)17-8-9-20(22(16-17)34-2)25-24-26-23(21-7-4-10-30(21)27-24)35-19-6-3-5-18(15-19)31(32)33/h3-10,15-16H,11-14H2,1-2H3,(H,25,27)
InChIKeyOWJJPBYEPDJCQT-UHFFFAOYSA-N
XLogP3.93
TPSA110.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.51
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[4-[[5-chloro-4-(3-nitrophenoxy)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazine-1-carboxylate
CID 67128642
dipotassium;4-(3-aminophenoxy)-5-chloro-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;5-chloro-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-(3-nitrophenoxy)pyrimidin-2-amine;deuterio(fluoro)methane;bis(2,5-dichloro-4-(3-nitrophenoxy)pyrimidine);hydride;2-methoxy-4-(4-methylpiperazin-1-yl)aniline;3-nitrophenol;oxido formate;2,4,5-trichloropyrimidine
CID 158626194
N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-3-piperidin-1-ylpropanamide
CID 90655433
1-methyl-4-(3-nitrophenyl)piperazine;dihydrochloride
CID 77068306
5-chloro-4-(3-fluoro-5-nitrophenoxy)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine;2-[[2,5-dichloro-4-(3-fluoro-5-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;2-methoxy-4-(4-methylpiperazin-1-yl)aniline;methyl-oxo-sulfanylphosphanium
CID 158525351
1-[4-[4-[[5-chloro-4-(2-nitrophenoxy)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 86729634
methyl 3-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]thiophene-2-carboxylate
CID 162667856
(Z)-N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-2-(trifluoromethyl)prop-2-enamide
CID 118736541
methyl 2-[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxybenzoate
CID 134303365
4-(3,4-dichlorophenyl)-N-(2-methoxy-4-nitrophenyl)piperazine-1-carboxamide
CID 2956761
9-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-methylpurin-8-one
CID 67159293
N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-2,5-dimethyl-1,1-dioxo-3,4-dihydropyrimido[4,5-f][1,2,5]thiadiazepin-7-amine
CID 90431691

Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-(3-nitrophenoxy)pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The IUPAC name of N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-(3-nitrophenoxy)pyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 58407962) is N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-(3-nitrophenoxy)pyrrolo[2,1-f][1,2,4]triazin-2-amine.
What is the SMILES notation for N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-(3-nitrophenoxy)pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The canonical SMILES for N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-(3-nitrophenoxy)pyrrolo[2,1-f][1,2,4]triazin-2-amine is COc1cc(N2CCN(C)CC2)ccc1Nc1nc(Oc2cccc([N+](=O)[O-])c2)c2cccn2n1.
What is the InChIKey of N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-(3-nitrophenoxy)pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The InChIKey is OWJJPBYEPDJCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O4/c1-28-11-13-29(14-12-28)17-8-9-20(22(16-17)34-2)25-24-26-23(21-7-4-10-30(21)27-24)35-19-6-3-5-18(15-19)31(32)33/h3-10,15-16H,11-14H2,1-2H3,(H,25,27).
What are the key properties of N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-(3-nitrophenoxy)pyrrolo[2,1-f][1,2,4]triazin-2-amine?
N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-(3-nitrophenoxy)pyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 475.51 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-(3-nitrophenoxy)pyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 58407962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).