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

C24H28N8O3 — CID 170209132

IUPAC1-[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
SMILESCCOc1cc(Nc2cc(Nc3cccc(-c4ncn(C)n4)c3OC)c(C(=O)CC)cn2)nn1C
InChIInChI=1S/C24H28N8O3/c1-6-19(33)16-13-25-20(28-21-12-22(35-7-2)32(4)29-21)11-18(16)27-17-10-8-9-15(23(17)34-5)24-26-14-31(3)30-24/h8-14H,6-7H2,1-5H3,(H2,25,27,28,29)
InChIKeyFERRPKVRWWNBKV-UHFFFAOYSA-N
MW476.54 g/mol
LogP4.10
Rot. Bonds10

About 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

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 (PubChem CID 170209132) has the molecular formula C24H28N8O3 and a molecular weight of 476.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID170209132
Molecular FormulaC24H28N8O3
Molecular Weight476.54 g/mol
Exact Mass476.23
IUPAC Name1-[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
SMILESCCOc1cc(Nc2cc(Nc3cccc(-c4ncn(C)n4)c3OC)c(C(=O)CC)cn2)nn1C
InChIInChI=1S/C24H28N8O3/c1-6-19(33)16-13-25-20(28-21-12-22(35-7-2)32(4)29-21)11-18(16)27-17-10-8-9-15(23(17)34-5)24-26-14-31(3)30-24/h8-14H,6-7H2,1-5H3,(H2,25,27,28,29)
InChIKeyFERRPKVRWWNBKV-UHFFFAOYSA-N
XLogP4.10
TPSA121.01 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.54
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

1-[6-[[5-(2-hydroxyethoxy)-1-methylpyrazol-3-yl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one
CID 166799299
1-[6-[[1-(cyclobutylmethyl)pyrazol-3-yl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one
CID 170206594
1-[6-[[6-[(dimethylamino)methyl]pyridazin-3-yl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one
CID 166799144
1-[6-[[5-(2-aminoethoxy)pyrazin-2-yl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one
CID 166799290
1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[5-[1-(methylamino)ethyl]-2-pyridinyl]amino]-3-pyridinyl]propan-1-one
CID 166799134
1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[5-(piperidin-1-ylmethyl)-2-pyridinyl]amino]-3-pyridinyl]propan-1-one
CID 166798884
1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[5-[1-(methylamino)cyclopropyl]pyrazin-2-yl]amino]-3-pyridinyl]propan-1-one
CID 166798873
1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[6-(piperidin-1-ylmethyl)-2-pyridinyl]amino]-3-pyridinyl]propan-1-one
CID 166799197
1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[6-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]amino]-3-pyridinyl]propan-1-one
CID 166799081
N-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]-2-(1-methylazetidin-3-yl)acetamide
CID 166798983
1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[5-(2-pyrrolidin-1-ylethoxy)-2-pyridinyl]amino]-3-pyridinyl]propan-1-one
CID 166492567
1-[6-[[5-[2-(3,3-dimethylpyrrolidin-1-yl)ethoxy]pyrazin-2-yl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one
CID 170208507

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1cc(Nc2cc(Nc3cccc(-c4ncn(C)n4)c3OC)c(C(=O)CC)cn2)nn1C.
What is the InChIKey of 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?
The InChIKey is FERRPKVRWWNBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N8O3/c1-6-19(33)16-13-25-20(28-21-12-22(35-7-2)32(4)29-21)11-18(16)27-17-10-8-9-15(23(17)34-5)24-26-14-31(3)30-24/h8-14H,6-7H2,1-5H3,(H2,25,27,28,29).
What are the key properties of 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?
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 has a molecular weight of 476.54 g/mol, XLogP of 4.10, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170209132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).