3-(4-methoxy-N-methylanilino)-1-[(2S)-2-[6-(pyrazin-2-ylamino)-2-pyridinyl]morpholin-4-yl]propan-1-one

C24H28N6O3 — CID 124960916

IUPAC3-(4-methoxy-N-methylanilino)-1-[(2S)-2-[6-(pyrazin-2-ylamino)-2-pyridinyl]morpholin-4-yl]propan-1-one
SMILESCOc1ccc(N(C)CCC(=O)N2CCO[C@H](c3cccc(Nc4cnccn4)n3)C2)cc1
InChIInChI=1S/C24H28N6O3/c1-29(18-6-8-19(32-2)9-7-18)13-10-24(31)30-14-15-33-21(17-30)20-4-3-5-22(27-20)28-23-16-25-11-12-26-23/h3-9,11-12,16,21H,10,13-15,17H2,1-2H3,(H,26,27,28)/t21-/m0/s1
InChIKeyGXWBOLYKCQAIQK-NRFANRHFSA-N
MW448.53 g/mol
LogP3.05
Rot. Bonds8

About 3-(4-methoxy-N-methylanilino)-1-[(2S)-2-[6-(pyrazin-2-ylamino)-2-pyridinyl]morpholin-4-yl]propan-1-one

3-(4-methoxy-N-methylanilino)-1-[(2S)-2-[6-(pyrazin-2-ylamino)-2-pyridinyl]morpholin-4-yl]propan-1-one (PubChem CID 124960916) has the molecular formula C24H28N6O3 and a molecular weight of 448.53 g/mol. Its IUPAC name is 3-(4-methoxy-N-methylanilino)-1-[(2S)-2-[6-(pyrazin-2-ylamino)-2-pyridinyl]morpholin-4-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-methoxy-N-methylanilino)-1-[(2S)-2-[6-(pyrazin-2-ylamino)-2-pyridinyl]morpholin-4-yl]propan-1-one
PubChem CID124960916
Molecular FormulaC24H28N6O3
Molecular Weight448.53 g/mol
Exact Mass448.22
IUPAC Name3-(4-methoxy-N-methylanilino)-1-[(2S)-2-[6-(pyrazin-2-ylamino)-2-pyridinyl]morpholin-4-yl]propan-1-one
SMILESCOc1ccc(N(C)CCC(=O)N2CCO[C@H](c3cccc(Nc4cnccn4)n3)C2)cc1
InChIInChI=1S/C24H28N6O3/c1-29(18-6-8-19(32-2)9-7-18)13-10-24(31)30-14-15-33-21(17-30)20-4-3-5-22(27-20)28-23-16-25-11-12-26-23/h3-9,11-12,16,21H,10,13-15,17H2,1-2H3,(H,26,27,28)/t21-/m0/s1
InChIKeyGXWBOLYKCQAIQK-NRFANRHFSA-N
XLogP3.05
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-benzothiazol-2-yl)-1-[(2S)-2-[6-(pyrazin-2-ylamino)-2-pyridinyl]morpholin-4-yl]propan-1-one
CID 124965421
2-[(3-methoxyphenyl)methyl-methylamino]-1-[(2R)-2-[6-(pyrimidin-2-ylamino)-2-pyridinyl]morpholin-4-yl]ethanone
CID 125023520
2-methyl-2-(3-methylphenoxy)-1-[2-[6-(pyrazin-2-ylamino)-2-pyridinyl]morpholin-4-yl]propan-1-one
CID 110093026
3-(4-methoxyphenyl)-1-[2-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]morpholin-4-yl]propan-1-one
CID 155984918
3-(4-methoxy-N-methylanilino)-1-[(3R)-3-[5-(pyrimidin-2-ylamino)-2-pyridinyl]piperidin-1-yl]propan-1-one
CID 95813769
3-phenoxy-1-[(2R)-2-pyrazin-2-ylmorpholin-4-yl]propan-1-one
CID 124947678
3-(4-methoxyphenyl)-1-[(2S)-2-[5-(pyridin-2-ylamino)-2-pyridinyl]morpholin-4-yl]propan-1-one
CID 124961728
2-[(3-methoxyphenyl)methyl-methylamino]-1-[(3S)-3-[6-(pyrazin-2-ylamino)-2-pyridinyl]piperidin-1-yl]ethanone
CID 124946146
2-(3-methoxyphenyl)-1-[2-[6-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-pyridinyl]morpholin-4-yl]ethanone
CID 127249734
3-(2-methoxyphenyl)-1-[(3R)-3-[6-(pyrazin-2-ylamino)-2-pyridinyl]piperidin-1-yl]propan-1-one
CID 124963042
(4-methoxyphenyl)-[(2R)-2-pyrazin-2-ylmorpholin-4-yl]methanone
CID 124969089
3-(3-methoxy-N-methylanilino)-1-[2-[6-[(6-methyl-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one
CID 110265428

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-N-methylanilino)-1-[(2S)-2-[6-(pyrazin-2-ylamino)-2-pyridinyl]morpholin-4-yl]propan-1-one?
The IUPAC name of 3-(4-methoxy-N-methylanilino)-1-[(2S)-2-[6-(pyrazin-2-ylamino)-2-pyridinyl]morpholin-4-yl]propan-1-one (CID 124960916) is 3-(4-methoxy-N-methylanilino)-1-[(2S)-2-[6-(pyrazin-2-ylamino)-2-pyridinyl]morpholin-4-yl]propan-1-one.
What is the SMILES notation for 3-(4-methoxy-N-methylanilino)-1-[(2S)-2-[6-(pyrazin-2-ylamino)-2-pyridinyl]morpholin-4-yl]propan-1-one?
The canonical SMILES for 3-(4-methoxy-N-methylanilino)-1-[(2S)-2-[6-(pyrazin-2-ylamino)-2-pyridinyl]morpholin-4-yl]propan-1-one is COc1ccc(N(C)CCC(=O)N2CCO[C@H](c3cccc(Nc4cnccn4)n3)C2)cc1.
What is the InChIKey of 3-(4-methoxy-N-methylanilino)-1-[(2S)-2-[6-(pyrazin-2-ylamino)-2-pyridinyl]morpholin-4-yl]propan-1-one?
The InChIKey is GXWBOLYKCQAIQK-NRFANRHFSA-N. The full InChI is InChI=1S/C24H28N6O3/c1-29(18-6-8-19(32-2)9-7-18)13-10-24(31)30-14-15-33-21(17-30)20-4-3-5-22(27-20)28-23-16-25-11-12-26-23/h3-9,11-12,16,21H,10,13-15,17H2,1-2H3,(H,26,27,28)/t21-/m0/s1.
What are the key properties of 3-(4-methoxy-N-methylanilino)-1-[(2S)-2-[6-(pyrazin-2-ylamino)-2-pyridinyl]morpholin-4-yl]propan-1-one?
3-(4-methoxy-N-methylanilino)-1-[(2S)-2-[6-(pyrazin-2-ylamino)-2-pyridinyl]morpholin-4-yl]propan-1-one has a molecular weight of 448.53 g/mol, XLogP of 3.05, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-N-methylanilino)-1-[(2S)-2-[6-(pyrazin-2-ylamino)-2-pyridinyl]morpholin-4-yl]propan-1-one is sourced from PubChem (CID 124960916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).