[2-[(4,6-dimethylpyrimidin-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-ethoxy-6-methyl-2-pyridinyl)methanone

C21H27N5O2 — CID 90412275

IUPAC[2-[(4,6-dimethylpyrimidin-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-ethoxy-6-methyl-2-pyridinyl)methanone
SMILESCCOc1ccc(C)nc1C(=O)N1C2CCC1C(Nc1nc(C)cc(C)n1)C2
InChIInChI=1S/C21H27N5O2/c1-5-28-18-9-6-12(2)22-19(18)20(27)26-15-7-8-17(26)16(11-15)25-21-23-13(3)10-14(4)24-21/h6,9-10,15-17H,5,7-8,11H2,1-4H3,(H,23,24,25)
InChIKeyJDYGOQQIFNKLJL-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.05
Rot. Bonds5

About [2-[(4,6-dimethylpyrimidin-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-ethoxy-6-methyl-2-pyridinyl)methanone

[2-[(4,6-dimethylpyrimidin-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-ethoxy-6-methyl-2-pyridinyl)methanone (PubChem CID 90412275) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is [2-[(4,6-dimethylpyrimidin-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-ethoxy-6-methyl-2-pyridinyl)methanone.

Molecular Properties

Compound Name[2-[(4,6-dimethylpyrimidin-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-ethoxy-6-methyl-2-pyridinyl)methanone
PubChem CID90412275
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name[2-[(4,6-dimethylpyrimidin-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-ethoxy-6-methyl-2-pyridinyl)methanone
SMILESCCOc1ccc(C)nc1C(=O)N1C2CCC1C(Nc1nc(C)cc(C)n1)C2
InChIInChI=1S/C21H27N5O2/c1-5-28-18-9-6-12(2)22-19(18)20(27)26-15-7-8-17(26)16(11-15)25-21-23-13(3)10-14(4)24-21/h6,9-10,15-17H,5,7-8,11H2,1-4H3,(H,23,24,25)
InChIKeyJDYGOQQIFNKLJL-UHFFFAOYSA-N
XLogP3.05
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[(4,6-dimethylpyrimidin-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-ethoxy-6-methyl-2-pyridinyl)methanone with MolForge

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Related Compounds

(6-methyl-3-propoxypyridin-2-yl)-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone
CID 46218797
(3-ethoxy-6-methylpyridin-2-yl)-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone
CID 46218798
(3-ethoxy-6-methyl-2-pyridinyl)-[(1R,4S,6R)-4-[[(5-methylpyrimidin-2-yl)amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone
CID 46218917
(3-Ethoxy-6-methyl-2-pyridinyl)-[2-(quinoxalin-2-ylamino)-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 90412076
[2-[(5-Bromo-2-pyridinyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-ethoxy-6-methyl-2-pyridinyl)methanone
CID 90412457
(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
US9611277, Example 233
CID 117637662
US10343992, Example 26
CID 122590618
[2-(4,6-Dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-propoxy-2-pyridinyl)methanone
CID 67116962
(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-[(4,6-dimethylpyrimidin-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-ethoxy-6-methyl-2-pyridinyl)methanone?
The IUPAC name of [2-[(4,6-dimethylpyrimidin-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-ethoxy-6-methyl-2-pyridinyl)methanone (CID 90412275) is [2-[(4,6-dimethylpyrimidin-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-ethoxy-6-methyl-2-pyridinyl)methanone.
What is the SMILES notation for [2-[(4,6-dimethylpyrimidin-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-ethoxy-6-methyl-2-pyridinyl)methanone?
The canonical SMILES for [2-[(4,6-dimethylpyrimidin-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-ethoxy-6-methyl-2-pyridinyl)methanone is CCOc1ccc(C)nc1C(=O)N1C2CCC1C(Nc1nc(C)cc(C)n1)C2.
What is the InChIKey of [2-[(4,6-dimethylpyrimidin-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-ethoxy-6-methyl-2-pyridinyl)methanone?
The InChIKey is JDYGOQQIFNKLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-5-28-18-9-6-12(2)22-19(18)20(27)26-15-7-8-17(26)16(11-15)25-21-23-13(3)10-14(4)24-21/h6,9-10,15-17H,5,7-8,11H2,1-4H3,(H,23,24,25).
What are the key properties of [2-[(4,6-dimethylpyrimidin-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-ethoxy-6-methyl-2-pyridinyl)methanone?
[2-[(4,6-dimethylpyrimidin-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-ethoxy-6-methyl-2-pyridinyl)methanone has a molecular weight of 381.48 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4,6-dimethylpyrimidin-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-ethoxy-6-methyl-2-pyridinyl)methanone is sourced from PubChem (CID 90412275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).