methyl 3-[[2-chloro-6-(4-morpholin-4-ylphenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate

C24H29ClN4O3 — CID 171853076

IUPACmethyl 3-[[2-chloro-6-(4-morpholin-4-ylphenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
SMILESCOC(=O)C1C2CCC(CC2)C1Nc1cc(-c2ccc(N3CCOCC3)cc2)nc(Cl)n1
InChIInChI=1S/C24H29ClN4O3/c1-31-23(30)21-16-2-4-17(5-3-16)22(21)27-20-14-19(26-24(25)28-20)15-6-8-18(9-7-15)29-10-12-32-13-11-29/h6-9,14,16-17,21-22H,2-5,10-13H2,1H3,(H,26,27,28)
InChIKeyXBUWAJYVKFAODK-UHFFFAOYSA-N
MW456.97 g/mol
LogP4.02
Rot. Bonds5

About methyl 3-[[2-chloro-6-(4-morpholin-4-ylphenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate

methyl 3-[[2-chloro-6-(4-morpholin-4-ylphenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate (PubChem CID 171853076) has the molecular formula C24H29ClN4O3 and a molecular weight of 456.97 g/mol. Its IUPAC name is methyl 3-[[2-chloro-6-(4-morpholin-4-ylphenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-chloro-6-(4-morpholin-4-ylphenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
PubChem CID171853076
Molecular FormulaC24H29ClN4O3
Molecular Weight456.97 g/mol
Exact Mass456.19
IUPAC Namemethyl 3-[[2-chloro-6-(4-morpholin-4-ylphenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
SMILESCOC(=O)C1C2CCC(CC2)C1Nc1cc(-c2ccc(N3CCOCC3)cc2)nc(Cl)n1
InChIInChI=1S/C24H29ClN4O3/c1-31-23(30)21-16-2-4-17(5-3-16)22(21)27-20-14-19(26-24(25)28-20)15-6-8-18(9-7-15)29-10-12-32-13-11-29/h6-9,14,16-17,21-22H,2-5,10-13H2,1H3,(H,26,27,28)
InChIKeyXBUWAJYVKFAODK-UHFFFAOYSA-N
XLogP4.02
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.97
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[2-chloro-6-(4-morpholin-4-ylphenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate with MolForge

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Related Compounds

ethyl (2S,3S)-3-[(2-chloro-6-phenylpyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate
CID 137352415
3-[[2-chloro-6-(3,4-difluorophenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 134263811
(2R,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-(4-morpholin-4-ylphenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 138747959
4-[4-[2-chloro-6-(3-hydroxypyrrolidin-1-yl)pyrimidin-4-yl]phenyl]morpholin-3-one
CID 175385715
methyl 1-(2,6-dichloro-4-pyridinyl)piperidine-4-carboxylate
CID 87174001
2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(2-methoxyphenyl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;[4-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)amino]pyrimidin-4-yl]phenyl]-morpholin-4-ylmethanone;[4-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)amino]pyrimidin-4-yl]phenyl]-piperidin-1-ylmethanone;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(4-piperidin-1-ylphenyl)pyrimidin-4-amine
CID 158253146
4-[(2-chloro-6-phenylpyrimidin-4-yl)amino]cyclohexan-1-ol;ethane
CID 143206200
(3S)-1-[7-(4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]pyrrolidine-3-carboxylic acid
CID 71113836
methyl 3-[(2-chloropyrido[2,3-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate
CID 171853090
methyl (2S,3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate
CID 130386212
3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(4-methylphenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 135218088
N-[4-[[7-(4-morpholin-4-ylphenyl)-1,6-naphthyridin-5-yl]amino]cyclohexyl]acetamide
CID 67353594

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-chloro-6-(4-morpholin-4-ylphenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of methyl 3-[[2-chloro-6-(4-morpholin-4-ylphenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate (CID 171853076) is methyl 3-[[2-chloro-6-(4-morpholin-4-ylphenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-chloro-6-(4-morpholin-4-ylphenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for methyl 3-[[2-chloro-6-(4-morpholin-4-ylphenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate is COC(=O)C1C2CCC(CC2)C1Nc1cc(-c2ccc(N3CCOCC3)cc2)nc(Cl)n1.
What is the InChIKey of methyl 3-[[2-chloro-6-(4-morpholin-4-ylphenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is XBUWAJYVKFAODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4O3/c1-31-23(30)21-16-2-4-17(5-3-16)22(21)27-20-14-19(26-24(25)28-20)15-6-8-18(9-7-15)29-10-12-32-13-11-29/h6-9,14,16-17,21-22H,2-5,10-13H2,1H3,(H,26,27,28).
What are the key properties of methyl 3-[[2-chloro-6-(4-morpholin-4-ylphenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?
methyl 3-[[2-chloro-6-(4-morpholin-4-ylphenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 456.97 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-chloro-6-(4-morpholin-4-ylphenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 171853076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).