carbon dioxide;[3-fluoro-2-(triazol-2-yl)phenyl]-[6-[(5-methylpyrimidin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-(2-pyrimidin-2-ylphenyl)methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)phenyl]methanone;[6-[(5-methylpyrimidin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)-3-pyridinyl]methanone

C82H83FN28O6 — CID 157287520

IUPACcarbon dioxide;[3-fluoro-2-(triazol-2-yl)phenyl]-[6-[(5-methylpyrimidin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-(2-pyrimidin-2-ylphenyl)methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)phenyl]methanone;[6-[(5-methylpyrimidin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)-3-pyridinyl]methanone
SMILESCc1cnc(NC2CC3CC2N(C(=O)c2cccc(F)c2-n2nccn2)C3)nc1.Cc1cnc(NC2CC3CC2N(C(=O)c2ccccc2-c2ncccn2)C3)cn1.Cc1cnc(NC2CC3CC2N(C(=O)c2ccccc2-n2nccn2)C3)cn1.Cc1cnc(NC2CC3CC2N(C(=O)c2cccnc2-n2nccn2)C3)nc1.O=C=O
InChIInChI=1S/C22H22N6O.C20H20FN7O.C20H21N7O.C19H20N8O.CO2/c1-14-11-26-20(12-25-14)27-18-9-15-10-19(18)28(13-15)22(29)17-6-3-2-5-16(17)21-23-7-4-8-24-21;1-12-9-22-20(23-10-12)26-16-7-13-8-17(16)27(11-13)19(29)14-3-2-4-15(21)18(14)28-24-5-6-25-28;1-13-10-22-19(11-21-13)25-16-8-14-9-18(16)26(12-14)20(28)15-4-2-3-5-17(15)27-23-6-7-24-27;1-12-9-21-19(22-10-12)25-15-7-13-8-16(15)26(11-13)18(28)14-3-2-4-20-17(14)27-23-5-6-24-27;2-1-3/h2-8,11-12,15,18-19H,9-10,13H2,1H3,(H,26,27);2-6,9-10,13,16-17H,7-8,11H2,1H3,(H,22,23,26);2-7,10-11,14,16,18H,8-9,12H2,1H3,(H,22,25);2-6,9-10,13,15-16H,7-8,11H2,1H3,(H,21,22,25);
InChIKeyBAKHBJDQHHXKDH-UHFFFAOYSA-N
MW1575.75 g/mol
LogP8.15
Rot. Bonds16

About carbon dioxide;[3-fluoro-2-(triazol-2-yl)phenyl]-[6-[(5-methylpyrimidin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-(2-pyrimidin-2-ylphenyl)methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)phenyl]methanone;[6-[(5-methylpyrimidin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)-3-pyridinyl]methanone

carbon dioxide;[3-fluoro-2-(triazol-2-yl)phenyl]-[6-[(5-methylpyrimidin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-(2-pyrimidin-2-ylphenyl)methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)phenyl]methanone;[6-[(5-methylpyrimidin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)-3-pyridinyl]methanone (PubChem CID 157287520) has the molecular formula C82H83FN28O6 and a molecular weight of 1575.75 g/mol. Its IUPAC name is carbon dioxide;[3-fluoro-2-(triazol-2-yl)phenyl]-[6-[(5-methylpyrimidin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-(2-pyrimidin-2-ylphenyl)methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)phenyl]methanone;[6-[(5-methylpyrimidin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)-3-pyridinyl]methanone.

Molecular Properties

Compound Namecarbon dioxide;[3-fluoro-2-(triazol-2-yl)phenyl]-[6-[(5-methylpyrimidin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-(2-pyrimidin-2-ylphenyl)methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)phenyl]methanone;[6-[(5-methylpyrimidin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)-3-pyridinyl]methanone
PubChem CID157287520
Molecular FormulaC82H83FN28O6
Molecular Weight1575.75 g/mol
Exact Mass1574.70
IUPAC Namecarbon dioxide;[3-fluoro-2-(triazol-2-yl)phenyl]-[6-[(5-methylpyrimidin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-(2-pyrimidin-2-ylphenyl)methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)phenyl]methanone;[6-[(5-methylpyrimidin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)-3-pyridinyl]methanone
SMILESCc1cnc(NC2CC3CC2N(C(=O)c2cccc(F)c2-n2nccn2)C3)nc1.Cc1cnc(NC2CC3CC2N(C(=O)c2ccccc2-c2ncccn2)C3)cn1.Cc1cnc(NC2CC3CC2N(C(=O)c2ccccc2-n2nccn2)C3)cn1.Cc1cnc(NC2CC3CC2N(C(=O)c2cccnc2-n2nccn2)C3)nc1.O=C=O
InChIInChI=1S/C22H22N6O.C20H20FN7O.C20H21N7O.C19H20N8O.CO2/c1-14-11-26-20(12-25-14)27-18-9-15-10-19(18)28(13-15)22(29)17-6-3-2-5-16(17)21-23-7-4-8-24-21;1-12-9-22-20(23-10-12)26-16-7-13-8-17(16)27(11-13)19(29)14-3-2-4-15(21)18(14)28-24-5-6-25-28;1-13-10-22-19(11-21-13)25-16-8-14-9-18(16)26(12-14)20(28)15-4-2-3-5-17(15)27-23-6-7-24-27;1-12-9-21-19(22-10-12)25-15-7-13-8-16(15)26(11-13)18(28)14-3-2-4-20-17(14)27-23-5-6-24-27;2-1-3/h2-8,11-12,15,18-19H,9-10,13H2,1H3,(H,26,27);2-6,9-10,13,16-17H,7-8,11H2,1H3,(H,22,23,26);2-7,10-11,14,16,18H,8-9,12H2,1H3,(H,22,25);2-6,9-10,13,15-16H,7-8,11H2,1H3,(H,21,22,25);
InChIKeyBAKHBJDQHHXKDH-UHFFFAOYSA-N
XLogP8.15
TPSA397.42 Ų
H-Bond Donors4
H-Bond Acceptors30
Rotatable Bonds16
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001575.75
LogP ≤ 58.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1030

Analyze carbon dioxide;[3-fluoro-2-(triazol-2-yl)phenyl]-[6-[(5-methylpyrimidin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-(2-pyrimidin-2-ylphenyl)methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)phenyl]methanone;[6-[(5-methylpyrimidin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)-3-pyridinyl]methanone with MolForge

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Related Compounds

(3-fluoro-2-pyrimidin-2-ylphenyl)-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;[3-fluoro-2-(triazol-2-yl)phenyl]-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-[3-methyl-2-(triazol-2-yl)phenyl]methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 161315075
(3-fluoro-2-pyrimidin-2-ylphenyl)-[6-(4-methylanilino)-2-azabicyclo[2.2.1]heptan-2-yl]methanone;1H-indazol-7-yl-[6-[(5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone;1H-indol-7-yl-[6-[(5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[5-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone
CID 161082948
[3-methyl-2-(triazol-2-yl)phenyl]-[(4S)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 126748060
[6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone;[6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone;[6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-2-pyrimidin-2-yl-3-pyridinyl)methanone;[6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 161099683
[6-[(5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone
CID 126745398
[6-[(5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-(2-pyridin-2-ylphenyl)methanone
CID 126745539
[6-[(3-fluoro-5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(5-fluoropyrimidin-2-yl)phenyl]methanone
CID 126745424
[2-(3-fluoro-2-pyridinyl)-6-methyl-3-pyridinyl]-[6-[(5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 126745574
[6-[(3-chloro-5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone;(2-fluoro-6-pyrimidin-2-ylphenyl)-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;(5-fluoro-2-pyrimidin-2-ylphenyl)-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(2-pyrimidin-2-ylphenyl)methanone
CID 159541182
[2-fluoro-6-[methyl-(methylideneamino)amino]phenyl]-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 163979611
[6-[(5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone
CID 126745403
(3-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone
CID 175896503

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;[3-fluoro-2-(triazol-2-yl)phenyl]-[6-[(5-methylpyrimidin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-(2-pyrimidin-2-ylphenyl)methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)phenyl]methanone;[6-[(5-methylpyrimidin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)-3-pyridinyl]methanone?
The IUPAC name of carbon dioxide;[3-fluoro-2-(triazol-2-yl)phenyl]-[6-[(5-methylpyrimidin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-(2-pyrimidin-2-ylphenyl)methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)phenyl]methanone;[6-[(5-methylpyrimidin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)-3-pyridinyl]methanone (CID 157287520) is carbon dioxide;[3-fluoro-2-(triazol-2-yl)phenyl]-[6-[(5-methylpyrimidin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-(2-pyrimidin-2-ylphenyl)methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)phenyl]methanone;[6-[(5-methylpyrimidin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)-3-pyridinyl]methanone.
What is the SMILES notation for carbon dioxide;[3-fluoro-2-(triazol-2-yl)phenyl]-[6-[(5-methylpyrimidin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-(2-pyrimidin-2-ylphenyl)methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)phenyl]methanone;[6-[(5-methylpyrimidin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)-3-pyridinyl]methanone?
The canonical SMILES for carbon dioxide;[3-fluoro-2-(triazol-2-yl)phenyl]-[6-[(5-methylpyrimidin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-(2-pyrimidin-2-ylphenyl)methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)phenyl]methanone;[6-[(5-methylpyrimidin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)-3-pyridinyl]methanone is Cc1cnc(NC2CC3CC2N(C(=O)c2cccc(F)c2-n2nccn2)C3)nc1.Cc1cnc(NC2CC3CC2N(C(=O)c2ccccc2-c2ncccn2)C3)cn1.Cc1cnc(NC2CC3CC2N(C(=O)c2ccccc2-n2nccn2)C3)cn1.Cc1cnc(NC2CC3CC2N(C(=O)c2cccnc2-n2nccn2)C3)nc1.O=C=O.
What is the InChIKey of carbon dioxide;[3-fluoro-2-(triazol-2-yl)phenyl]-[6-[(5-methylpyrimidin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-(2-pyrimidin-2-ylphenyl)methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)phenyl]methanone;[6-[(5-methylpyrimidin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)-3-pyridinyl]methanone?
The InChIKey is BAKHBJDQHHXKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O.C20H20FN7O.C20H21N7O.C19H20N8O.CO2/c1-14-11-26-20(12-25-14)27-18-9-15-10-19(18)28(13-15)22(29)17-6-3-2-5-16(17)21-23-7-4-8-24-21;1-12-9-22-20(23-10-12)26-16-7-13-8-17(16)27(11-13)19(29)14-3-2-4-15(21)18(14)28-24-5-6-25-28;1-13-10-22-19(11-21-13)25-16-8-14-9-18(16)26(12-14)20(28)15-4-2-3-5-17(15)27-23-6-7-24-27;1-12-9-21-19(22-10-12)25-15-7-13-8-16(15)26(11-13)18(28)14-3-2-4-20-17(14)27-23-5-6-24-27;2-1-3/h2-8,11-12,15,18-19H,9-10,13H2,1H3,(H,26,27);2-6,9-10,13,16-17H,7-8,11H2,1H3,(H,22,23,26);2-7,10-11,14,16,18H,8-9,12H2,1H3,(H,22,25);2-6,9-10,13,15-16H,7-8,11H2,1H3,(H,21,22,25);.
What are the key properties of carbon dioxide;[3-fluoro-2-(triazol-2-yl)phenyl]-[6-[(5-methylpyrimidin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-(2-pyrimidin-2-ylphenyl)methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)phenyl]methanone;[6-[(5-methylpyrimidin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)-3-pyridinyl]methanone?
carbon dioxide;[3-fluoro-2-(triazol-2-yl)phenyl]-[6-[(5-methylpyrimidin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-(2-pyrimidin-2-ylphenyl)methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)phenyl]methanone;[6-[(5-methylpyrimidin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)-3-pyridinyl]methanone has a molecular weight of 1575.75 g/mol, XLogP of 8.15, 16 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;[3-fluoro-2-(triazol-2-yl)phenyl]-[6-[(5-methylpyrimidin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-(2-pyrimidin-2-ylphenyl)methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)phenyl]methanone;[6-[(5-methylpyrimidin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)-3-pyridinyl]methanone is sourced from PubChem (CID 157287520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).