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

C24H27N9O3 — CID 166799290

IUPAC1-[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
SMILESCCC(=O)c1cnc(Nc2cnc(OCCN)cn2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
InChIInChI=1S/C24H27N9O3/c1-4-19(34)16-11-26-20(31-21-12-28-22(13-27-21)36-9-8-25)10-18(16)30-17-7-5-6-15(23(17)35-3)24-29-14-33(2)32-24/h5-7,10-14H,4,8-9,25H2,1-3H3,(H2,26,27,30,31)
InChIKeyHKZBAZMELOIZRM-UHFFFAOYSA-N
MW489.54 g/mol
LogP3.09
Rot. Bonds11

About 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

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 (PubChem CID 166799290) has the molecular formula C24H27N9O3 and a molecular weight of 489.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID166799290
Molecular FormulaC24H27N9O3
Molecular Weight489.54 g/mol
Exact Mass489.22
IUPAC Name1-[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
SMILESCCC(=O)c1cnc(Nc2cnc(OCCN)cn2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
InChIInChI=1S/C24H27N9O3/c1-4-19(34)16-11-26-20(31-21-12-28-22(13-27-21)36-9-8-25)10-18(16)30-17-7-5-6-15(23(17)35-3)24-29-14-33(2)32-24/h5-7,10-14H,4,8-9,25H2,1-3H3,(H2,26,27,30,31)
InChIKeyHKZBAZMELOIZRM-UHFFFAOYSA-N
XLogP3.09
TPSA154.99 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.54
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Related Compounds

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
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-(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-[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-[[5-(2-pyrrolidin-1-ylethoxy)-2-pyridinyl]amino]-3-pyridinyl]propan-1-one
CID 166492567
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-[6-[[5-[(3R,5R)-5-(difluoromethyl)pyrrolidin-3-yl]oxypyrazin-2-yl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one
CID 166799241
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-[[3-fluoro-5-(methylaminomethyl)-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one
CID 166799199
1-[6-[[5-[(dimethylamino)methyl]-3-fluoro-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one
CID 166799198
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-[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(=O)c1cnc(Nc2cnc(OCCN)cn2)cc1Nc1cccc(-c2ncn(C)n2)c1OC.
What is the InChIKey of 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?
The InChIKey is HKZBAZMELOIZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N9O3/c1-4-19(34)16-11-26-20(31-21-12-28-22(13-27-21)36-9-8-25)10-18(16)30-17-7-5-6-15(23(17)35-3)24-29-14-33(2)32-24/h5-7,10-14H,4,8-9,25H2,1-3H3,(H2,26,27,30,31).
What are the key properties of 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?
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 has a molecular weight of 489.54 g/mol, XLogP of 3.09, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166799290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).