[2-[(5-bromo-2-pyridinyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-ethoxy-6-methyl-2-pyridinyl)methanone

C20H23BrN4O2 — CID 90412457

IUPAC[2-[(5-bromo-2-pyridinyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-ethoxy-6-methyl-2-pyridinyl)methanone
SMILESCCOc1ccc(C)nc1C(=O)N1C2CCC1C(Nc1ccc(Br)cn1)C2
InChIInChI=1S/C20H23BrN4O2/c1-3-27-17-8-4-12(2)23-19(17)20(26)25-14-6-7-16(25)15(10-14)24-18-9-5-13(21)11-22-18/h4-5,8-9,11,14-16H,3,6-7,10H2,1-2H3,(H,22,24)
InChIKeyMDEZQOBXLBSOHL-UHFFFAOYSA-N
MW431.33 g/mol
LogP3.80
Rot. Bonds5

About [2-[(5-bromo-2-pyridinyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-ethoxy-6-methyl-2-pyridinyl)methanone

[2-[(5-bromo-2-pyridinyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-ethoxy-6-methyl-2-pyridinyl)methanone (PubChem CID 90412457) has the molecular formula C20H23BrN4O2 and a molecular weight of 431.33 g/mol. Its IUPAC name is [2-[(5-bromo-2-pyridinyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-ethoxy-6-methyl-2-pyridinyl)methanone.

Molecular Properties

Compound Name[2-[(5-bromo-2-pyridinyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-ethoxy-6-methyl-2-pyridinyl)methanone
PubChem CID90412457
Molecular FormulaC20H23BrN4O2
Molecular Weight431.33 g/mol
Exact Mass430.10
IUPAC Name[2-[(5-bromo-2-pyridinyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-ethoxy-6-methyl-2-pyridinyl)methanone
SMILESCCOc1ccc(C)nc1C(=O)N1C2CCC1C(Nc1ccc(Br)cn1)C2
InChIInChI=1S/C20H23BrN4O2/c1-3-27-17-8-4-12(2)23-19(17)20(26)25-14-6-7-16(25)15(10-14)24-18-9-5-13(21)11-22-18/h4-5,8-9,11,14-16H,3,6-7,10H2,1-2H3,(H,22,24)
InChIKeyMDEZQOBXLBSOHL-UHFFFAOYSA-N
XLogP3.80
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.33
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R,4S,6R)-4-[[(5,6-dimethylpyrazin-2-yl)amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]-(6-methyl-3-propoxy-2-pyridinyl)methanone
CID 46218796
[2-[(5-Bromo-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-ethoxy-6-methyl-2-pyridinyl)methanone
CID 90411715
(3-Ethoxy-6-methyl-2-pyridinyl)-[2-(quinoxalin-2-ylamino)-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 90412076
[2-[(4,6-Dimethylpyrimidin-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-ethoxy-6-methyl-2-pyridinyl)methanone
CID 90412275
(3-ethoxy-6-methylpyridin-2-yl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyridin-2-yl]amino]piperidin-1-yl]methanone
CID 90442580
(3-Ethoxy-6-methylpyridin-2-yl)-[2-[[5-(trifluoromethyl)pyridin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 90443658
(3-Ethoxy-6-methylpyridin-2-yl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 90445464
(3-ethoxy-6-methylpyridin-2-yl)((2S*,3R*)-2-methyl-3-((5-(trifluoromethyl)pyrimidin-2-yl)amino)piperidin-1-yl)methanone
CID 117629865
3-Ethoxy-N-[(1S,2S)-2-{[5-(trifluoromethyl)pyrazin-2-yl]amino}cyclopentyl]pyridine-2-carboxamide
CID 118308079
3-Ethoxy-6-methyl-N-[(1S,2S)-2-{[5-(trifluoromethyl)pyrazin-2-yl]amino}cyclopentyl]pyridine-2-carboxamide
CID 118308273
(6-methyl-3-phenylmethoxypyridin-2-yl)-[(6S)-6-[[[5-(trifluoromethyl)pyridin-2-yl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone
CID 71602414
(3-Ethoxy-6-methylpyridin-2-yl)-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 90411945

Frequently Asked Questions

What is the IUPAC name of [2-[(5-bromo-2-pyridinyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-ethoxy-6-methyl-2-pyridinyl)methanone?
The IUPAC name of [2-[(5-bromo-2-pyridinyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-ethoxy-6-methyl-2-pyridinyl)methanone (CID 90412457) is [2-[(5-bromo-2-pyridinyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-ethoxy-6-methyl-2-pyridinyl)methanone.
What is the SMILES notation for [2-[(5-bromo-2-pyridinyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-ethoxy-6-methyl-2-pyridinyl)methanone?
The canonical SMILES for [2-[(5-bromo-2-pyridinyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-ethoxy-6-methyl-2-pyridinyl)methanone is CCOc1ccc(C)nc1C(=O)N1C2CCC1C(Nc1ccc(Br)cn1)C2.
What is the InChIKey of [2-[(5-bromo-2-pyridinyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-ethoxy-6-methyl-2-pyridinyl)methanone?
The InChIKey is MDEZQOBXLBSOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN4O2/c1-3-27-17-8-4-12(2)23-19(17)20(26)25-14-6-7-16(25)15(10-14)24-18-9-5-13(21)11-22-18/h4-5,8-9,11,14-16H,3,6-7,10H2,1-2H3,(H,22,24).
What are the key properties of [2-[(5-bromo-2-pyridinyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-ethoxy-6-methyl-2-pyridinyl)methanone?
[2-[(5-bromo-2-pyridinyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-ethoxy-6-methyl-2-pyridinyl)methanone has a molecular weight of 431.33 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-bromo-2-pyridinyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-ethoxy-6-methyl-2-pyridinyl)methanone is sourced from PubChem (CID 90412457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).