[6-[(5-chloro-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone;[6-[(5-chloro-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]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone;[6-[(5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone

C94H97Cl2FN24O4 — CID 158536918

IUPAC[6-[(5-chloro-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone;[6-[(5-chloro-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]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone;[6-[(5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone
SMILESCc1ccc(C(=O)N2CC3CCC2C(Nc2ccc(Cl)cn2)C3)c(-c2ncccn2)n1.Cc1ccc(NC2CC3CCC2N(C(=O)c2ncc(C)cc2-c2ncccn2)C3)nc1.Cc1cnc(C(=O)N2CC3CCC2C(Nc2ccc(Cl)cn2)C3)c(-c2ncccn2)c1.Cc1cnc(NC2CC3CCC2N(C(=O)c2ncc(C)cc2-c2ncccn2)C3)c(F)c1
InChIInChI=1S/C24H25FN6O.C24H26N6O.2C23H23ClN6O/c1-14-8-17(22-26-6-3-7-27-22)21(28-11-14)24(32)31-13-16-4-5-20(31)19(10-16)30-23-18(25)9-15(2)12-29-23;1-15-4-7-21(27-12-15)29-19-11-17-5-6-20(19)30(14-17)24(31)22-18(10-16(2)13-28-22)23-25-8-3-9-26-23;1-14-3-6-17(21(28-14)22-25-9-2-10-26-22)23(31)30-13-15-4-7-19(30)18(11-15)29-20-8-5-16(24)12-27-20;1-14-9-17(22-25-7-2-8-26-22)21(28-11-14)23(31)30-13-15-3-5-19(30)18(10-15)29-20-6-4-16(24)12-27-20/h3,6-9,11-12,16,19-20H,4-5,10,13H2,1-2H3,(H,29,30);3-4,7-10,12-13,17,19-20H,5-6,11,14H2,1-2H3,(H,27,29);2-3,5-6,8-10,12,15,18-19H,4,7,11,13H2,1H3,(H,27,29);2,4,6-9,11-12,15,18-19H,3,5,10,13H2,1H3,(H,27,29)
InChIKeyHOBALDDMCHNENR-UHFFFAOYSA-N
MW1716.88 g/mol
LogP15.45
Rot. Bonds16

About [6-[(5-chloro-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone;[6-[(5-chloro-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]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone;[6-[(5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone

[6-[(5-chloro-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone;[6-[(5-chloro-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]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone;[6-[(5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone (PubChem CID 158536918) has the molecular formula C94H97Cl2FN24O4 and a molecular weight of 1716.88 g/mol. Its IUPAC name is [6-[(5-chloro-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone;[6-[(5-chloro-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]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone;[6-[(5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone.

Molecular Properties

Compound Name[6-[(5-chloro-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone;[6-[(5-chloro-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]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone;[6-[(5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone
PubChem CID158536918
Molecular FormulaC94H97Cl2FN24O4
Molecular Weight1716.88 g/mol
Exact Mass1714.75
IUPAC Name[6-[(5-chloro-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone;[6-[(5-chloro-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]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone;[6-[(5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone
SMILESCc1ccc(C(=O)N2CC3CCC2C(Nc2ccc(Cl)cn2)C3)c(-c2ncccn2)n1.Cc1ccc(NC2CC3CCC2N(C(=O)c2ncc(C)cc2-c2ncccn2)C3)nc1.Cc1cnc(C(=O)N2CC3CCC2C(Nc2ccc(Cl)cn2)C3)c(-c2ncccn2)c1.Cc1cnc(NC2CC3CCC2N(C(=O)c2ncc(C)cc2-c2ncccn2)C3)c(F)c1
InChIInChI=1S/C24H25FN6O.C24H26N6O.2C23H23ClN6O/c1-14-8-17(22-26-6-3-7-27-22)21(28-11-14)24(32)31-13-16-4-5-20(31)19(10-16)30-23-18(25)9-15(2)12-29-23;1-15-4-7-21(27-12-15)29-19-11-17-5-6-20(19)30(14-17)24(31)22-18(10-16(2)13-28-22)23-25-8-3-9-26-23;1-14-3-6-17(21(28-14)22-25-9-2-10-26-22)23(31)30-13-15-4-7-19(30)18(11-15)29-20-8-5-16(24)12-27-20;1-14-9-17(22-25-7-2-8-26-22)21(28-11-14)23(31)30-13-15-3-5-19(30)18(10-15)29-20-6-4-16(24)12-27-20/h3,6-9,11-12,16,19-20H,4-5,10,13H2,1-2H3,(H,29,30);3-4,7-10,12-13,17,19-20H,5-6,11,14H2,1-2H3,(H,27,29);2-3,5-6,8-10,12,15,18-19H,4,7,11,13H2,1H3,(H,27,29);2,4,6-9,11-12,15,18-19H,3,5,10,13H2,1H3,(H,27,29)
InChIKeyHOBALDDMCHNENR-UHFFFAOYSA-N
XLogP15.45
TPSA335.60 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds16
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001716.88
LogP ≤ 515.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Analyze [6-[(5-chloro-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone;[6-[(5-chloro-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]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone;[6-[(5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone with MolForge

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Launch Full Analysis

Related Compounds

(3S)-1-[4-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]-N-(6-pyridin-3-ylpyrimidin-4-yl)piperidine-3-carboxamide;trihydrochloride
CID 172453362
((2S,3R)-2-(((5-chloropyridin-2-yl)amino)methyl)-3-methylpiperidin-1-yl)(6-methyl-3-(pyrimidin-2-yl)pyridin-2-yl)methanone
CID 117728229
5-chloro-6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-N-ethylpyridine-3-carboxamide
CID 57761111
4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-[3-[(2S)-2-(methylcarbamoyl)piperidin-1-yl]propyl]pyridine-3-carboxamide
CID 58770486
4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-[3-[(2S)-2-(pyrrolidine-1-carbonyl)piperidin-1-yl]propyl]pyridine-3-carboxamide
CID 58770490
5-chloro-6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-[(2S)-2-methylpiperidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxamide
CID 59168289
5-Chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpiperidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxamide
CID 66838940
N-[1-(5-chloro-6-methyl-2-pyridin-2-ylpyrimidin-4-yl)piperidin-4-yl]-6-(3-fluorophenyl)pyridine-3-carboxamide
CID 67266924
N-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-4-[[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]amino]pyridine-2-carboxamide
CID 68260852
6-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]-N-(1-methylpiperidin-4-yl)pyridine-2-carboxamide
CID 68265046
[4-[[4-(3-Chloro-4-methylphenyl)-5-[2-(cyclohexylamino)pyrimidin-4-yl]-2-piperidin-4-ylimidazol-1-yl]methyl]piperidin-1-yl]-(2-fluoro-3-pyridinyl)methanone
CID 68342390
5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-N-ethylpyridine-3-carboxamide
CID 68827645

Frequently Asked Questions

What is the IUPAC name of [6-[(5-chloro-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone;[6-[(5-chloro-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]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone;[6-[(5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone?
The IUPAC name of [6-[(5-chloro-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone;[6-[(5-chloro-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]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone;[6-[(5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone (CID 158536918) is [6-[(5-chloro-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone;[6-[(5-chloro-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]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone;[6-[(5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone.
What is the SMILES notation for [6-[(5-chloro-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone;[6-[(5-chloro-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]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone;[6-[(5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone?
The canonical SMILES for [6-[(5-chloro-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone;[6-[(5-chloro-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]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone;[6-[(5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone is Cc1ccc(C(=O)N2CC3CCC2C(Nc2ccc(Cl)cn2)C3)c(-c2ncccn2)n1.Cc1ccc(NC2CC3CCC2N(C(=O)c2ncc(C)cc2-c2ncccn2)C3)nc1.Cc1cnc(C(=O)N2CC3CCC2C(Nc2ccc(Cl)cn2)C3)c(-c2ncccn2)c1.Cc1cnc(NC2CC3CCC2N(C(=O)c2ncc(C)cc2-c2ncccn2)C3)c(F)c1.
What is the InChIKey of [6-[(5-chloro-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone;[6-[(5-chloro-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]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone;[6-[(5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone?
The InChIKey is HOBALDDMCHNENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN6O.C24H26N6O.2C23H23ClN6O/c1-14-8-17(22-26-6-3-7-27-22)21(28-11-14)24(32)31-13-16-4-5-20(31)19(10-16)30-23-18(25)9-15(2)12-29-23;1-15-4-7-21(27-12-15)29-19-11-17-5-6-20(19)30(14-17)24(31)22-18(10-16(2)13-28-22)23-25-8-3-9-26-23;1-14-3-6-17(21(28-14)22-25-9-2-10-26-22)23(31)30-13-15-4-7-19(30)18(11-15)29-20-8-5-16(24)12-27-20;1-14-9-17(22-25-7-2-8-26-22)21(28-11-14)23(31)30-13-15-3-5-19(30)18(10-15)29-20-6-4-16(24)12-27-20/h3,6-9,11-12,16,19-20H,4-5,10,13H2,1-2H3,(H,29,30);3-4,7-10,12-13,17,19-20H,5-6,11,14H2,1-2H3,(H,27,29);2-3,5-6,8-10,12,15,18-19H,4,7,11,13H2,1H3,(H,27,29);2,4,6-9,11-12,15,18-19H,3,5,10,13H2,1H3,(H,27,29).
What are the key properties of [6-[(5-chloro-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone;[6-[(5-chloro-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]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone;[6-[(5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone?
[6-[(5-chloro-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone;[6-[(5-chloro-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]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone;[6-[(5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone has a molecular weight of 1716.88 g/mol, XLogP of 15.45, 16 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(5-chloro-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone;[6-[(5-chloro-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]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone;[6-[(5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone is sourced from PubChem (CID 158536918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).