1-[4-[N-amino-2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-(4-methylanilino)-3-pyridinyl]ethanone

C24H25N7O2 — CID 170206974

IUPAC1-[4-[N-amino-2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-(4-methylanilino)-3-pyridinyl]ethanone
SMILESCOc1c(-c2ncn(C)n2)cccc1N(N)c1cc(Nc2ccc(C)cc2)ncc1C(C)=O
InChIInChI=1S/C24H25N7O2/c1-15-8-10-17(11-9-15)28-22-12-21(19(13-26-22)16(2)32)31(25)20-7-5-6-18(23(20)33-4)24-27-14-30(3)29-24/h5-14H,25H2,1-4H3,(H,26,28)
InChIKeyPFCMYFLYWCWCRD-UHFFFAOYSA-N
MW443.51 g/mol
LogP4.15
Rot. Bonds7

About 1-[4-[N-amino-2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-(4-methylanilino)-3-pyridinyl]ethanone

1-[4-[N-amino-2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-(4-methylanilino)-3-pyridinyl]ethanone (PubChem CID 170206974) has the molecular formula C24H25N7O2 and a molecular weight of 443.51 g/mol. Its IUPAC name is 1-[4-[N-amino-2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-(4-methylanilino)-3-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[4-[N-amino-2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-(4-methylanilino)-3-pyridinyl]ethanone
PubChem CID170206974
Molecular FormulaC24H25N7O2
Molecular Weight443.51 g/mol
Exact Mass443.21
IUPAC Name1-[4-[N-amino-2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-(4-methylanilino)-3-pyridinyl]ethanone
SMILESCOc1c(-c2ncn(C)n2)cccc1N(N)c1cc(Nc2ccc(C)cc2)ncc1C(C)=O
InChIInChI=1S/C24H25N7O2/c1-15-8-10-17(11-9-15)28-22-12-21(19(13-26-22)16(2)32)31(25)20-7-5-6-18(23(20)33-4)24-27-14-30(3)29-24/h5-14H,25H2,1-4H3,(H,26,28)
InChIKeyPFCMYFLYWCWCRD-UHFFFAOYSA-N
XLogP4.15
TPSA111.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[(1-methylpyrazol-4-yl)amino]-3-pyridinyl]ethanone
CID 166798864
1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[(1-methylpyrazol-3-yl)amino]-3-pyridinyl]ethanone
CID 166798851
6-[[5-acetyl-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-pyridinyl]amino]pyridine-3-carbonitrile
CID 162355187
2-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidine-5-carboxylic acid
CID 166064429
1-[4-[2-methoxy-N-methyl-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]amino]-3-pyridinyl]propan-1-one
CID 170205946
1-[4-[2-methoxy-N-methyl-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[5-(1-methylazetidin-3-yl)oxy-2-pyridinyl]amino]-3-pyridinyl]propan-1-one
CID 170206322
6-[(5-acetyl-2-pyridinyl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide
CID 175179670
6-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridine-3-carbohydrazide
CID 134439018
1-[6-[(5-ethoxy-1-methylpyrazol-3-yl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one
CID 170209132
1-[6-[[5-(1,1-difluoro-2-pyrrolidin-1-ylethyl)pyrazin-2-yl]amino]-4-[2-methoxy-N-methyl-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one
CID 170206526
2-[(2,6-dimethylpyrimidin-4-yl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidine-5-carboxamide
CID 171626474
2-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyrimidine-5-carboxamide
CID 171437014

Frequently Asked Questions

What is the IUPAC name of 1-[4-[N-amino-2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-(4-methylanilino)-3-pyridinyl]ethanone?
The IUPAC name of 1-[4-[N-amino-2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-(4-methylanilino)-3-pyridinyl]ethanone (CID 170206974) is 1-[4-[N-amino-2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-(4-methylanilino)-3-pyridinyl]ethanone.
What is the SMILES notation for 1-[4-[N-amino-2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-(4-methylanilino)-3-pyridinyl]ethanone?
The canonical SMILES for 1-[4-[N-amino-2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-(4-methylanilino)-3-pyridinyl]ethanone is COc1c(-c2ncn(C)n2)cccc1N(N)c1cc(Nc2ccc(C)cc2)ncc1C(C)=O.
What is the InChIKey of 1-[4-[N-amino-2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-(4-methylanilino)-3-pyridinyl]ethanone?
The InChIKey is PFCMYFLYWCWCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O2/c1-15-8-10-17(11-9-15)28-22-12-21(19(13-26-22)16(2)32)31(25)20-7-5-6-18(23(20)33-4)24-27-14-30(3)29-24/h5-14H,25H2,1-4H3,(H,26,28).
What are the key properties of 1-[4-[N-amino-2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-(4-methylanilino)-3-pyridinyl]ethanone?
1-[4-[N-amino-2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-(4-methylanilino)-3-pyridinyl]ethanone has a molecular weight of 443.51 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[N-amino-2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-(4-methylanilino)-3-pyridinyl]ethanone is sourced from PubChem (CID 170206974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).