(2S)-1-aminopropan-2-ol;(4S)-1-(4-amino-3-pyridinyl)-4-hydroxypentan-1-one;4-chloro-2-(3-chlorophenyl)-5-prop-1-en-2-ylpyridine;(5-chlorocyclohexa-1,3,5-trien-1-yl)boronic acid;4-[[2-(3-chlorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide;2,4-dichloro-5-prop-1-en-2-ylpyridine;methyl 4-aminopyridine-3-carboxylate

C71H77BCl6N11O9+ — CID 157119919

IUPAC(2S)-1-aminopropan-2-ol;(4S)-1-(4-amino-3-pyridinyl)-4-hydroxypentan-1-one;4-chloro-2-(3-chlorophenyl)-5-prop-1-en-2-ylpyridine;(5-chlorocyclohexa-1,3,5-trien-1-yl)boronic acid;4-[[2-(3-chlorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide;2,4-dichloro-5-prop-1-en-2-ylpyridine;methyl 4-aminopyridine-3-carboxylate
SMILESC=C(C)c1cnc(-c2cccc(Cl)c2)cc1Cl.C=C(C)c1cnc(-c2cccc(Cl)c2)cc1Nc1ccncc1C(=O)NC[C@H](C)O.C=C(C)c1cnc(Cl)cc1Cl.COC(=O)c1cnccc1N.C[C@H](O)CCC(=O)c1cnccc1N.C[C@H](O)CN.OB(O)C1=[C+]C=CC(Cl)=C1
InChIInChI=1S/C23H23ClN4O2.C14H11Cl2N.C10H14N2O2.C8H7Cl2N.C7H8N2O2.C6H5BClO2.C3H9NO/c1-14(2)18-13-26-21(16-5-4-6-17(24)9-16)10-22(18)28-20-7-8-25-12-19(20)23(30)27-11-15(3)29;1-9(2)12-8-17-14(7-13(12)16)10-4-3-5-11(15)6-10;1-7(13)2-3-10(14)8-6-12-5-4-9(8)11;1-5(2)6-4-11-8(10)3-7(6)9;1-11-7(10)5-4-9-3-2-6(5)8;8-6-3-1-2-5(4-6)7(9)10;1-3(5)2-4/h4-10,12-13,15,29H,1,11H2,2-3H3,(H,27,30)(H,25,26,28);3-8H,1H2,2H3;4-7,13H,2-3H2,1H3,(H2,11,12);3-4H,1H2,2H3;2-4H,1H3,(H2,8,9);1,3-4,9-10H;3,5H,2,4H2,1H3/q;;;;;+1;/t15-;;7-;;;;3-/m0.0...0/s1
InChIKeyAHVRGBXZIGZWAD-DYZMTBARSA-N
MW1451.99 g/mol
LogP14.40
Rot. Bonds17

About (2S)-1-aminopropan-2-ol;(4S)-1-(4-amino-3-pyridinyl)-4-hydroxypentan-1-one;4-chloro-2-(3-chlorophenyl)-5-prop-1-en-2-ylpyridine;(5-chlorocyclohexa-1,3,5-trien-1-yl)boronic acid;4-[[2-(3-chlorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide;2,4-dichloro-5-prop-1-en-2-ylpyridine;methyl 4-aminopyridine-3-carboxylate

(2S)-1-aminopropan-2-ol;(4S)-1-(4-amino-3-pyridinyl)-4-hydroxypentan-1-one;4-chloro-2-(3-chlorophenyl)-5-prop-1-en-2-ylpyridine;(5-chlorocyclohexa-1,3,5-trien-1-yl)boronic acid;4-[[2-(3-chlorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide;2,4-dichloro-5-prop-1-en-2-ylpyridine;methyl 4-aminopyridine-3-carboxylate (PubChem CID 157119919) has the molecular formula C71H77BCl6N11O9+ and a molecular weight of 1451.99 g/mol. Its IUPAC name is (2S)-1-aminopropan-2-ol;(4S)-1-(4-amino-3-pyridinyl)-4-hydroxypentan-1-one;4-chloro-2-(3-chlorophenyl)-5-prop-1-en-2-ylpyridine;(5-chlorocyclohexa-1,3,5-trien-1-yl)boronic acid;4-[[2-(3-chlorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide;2,4-dichloro-5-prop-1-en-2-ylpyridine;methyl 4-aminopyridine-3-carboxylate.

Molecular Properties

Compound Name(2S)-1-aminopropan-2-ol;(4S)-1-(4-amino-3-pyridinyl)-4-hydroxypentan-1-one;4-chloro-2-(3-chlorophenyl)-5-prop-1-en-2-ylpyridine;(5-chlorocyclohexa-1,3,5-trien-1-yl)boronic acid;4-[[2-(3-chlorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide;2,4-dichloro-5-prop-1-en-2-ylpyridine;methyl 4-aminopyridine-3-carboxylate
PubChem CID157119919
Molecular FormulaC71H77BCl6N11O9+
Molecular Weight1451.99 g/mol
Exact Mass1448.41
IUPAC Name(2S)-1-aminopropan-2-ol;(4S)-1-(4-amino-3-pyridinyl)-4-hydroxypentan-1-one;4-chloro-2-(3-chlorophenyl)-5-prop-1-en-2-ylpyridine;(5-chlorocyclohexa-1,3,5-trien-1-yl)boronic acid;4-[[2-(3-chlorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide;2,4-dichloro-5-prop-1-en-2-ylpyridine;methyl 4-aminopyridine-3-carboxylate
SMILESC=C(C)c1cnc(-c2cccc(Cl)c2)cc1Cl.C=C(C)c1cnc(-c2cccc(Cl)c2)cc1Nc1ccncc1C(=O)NC[C@H](C)O.C=C(C)c1cnc(Cl)cc1Cl.COC(=O)c1cnccc1N.C[C@H](O)CCC(=O)c1cnccc1N.C[C@H](O)CN.OB(O)C1=[C+]C=CC(Cl)=C1
InChIInChI=1S/C23H23ClN4O2.C14H11Cl2N.C10H14N2O2.C8H7Cl2N.C7H8N2O2.C6H5BClO2.C3H9NO/c1-14(2)18-13-26-21(16-5-4-6-17(24)9-16)10-22(18)28-20-7-8-25-12-19(20)23(30)27-11-15(3)29;1-9(2)12-8-17-14(7-13(12)16)10-4-3-5-11(15)6-10;1-7(13)2-3-10(14)8-6-12-5-4-9(8)11;1-5(2)6-4-11-8(10)3-7(6)9;1-11-7(10)5-4-9-3-2-6(5)8;8-6-3-1-2-5(4-6)7(9)10;1-3(5)2-4/h4-10,12-13,15,29H,1,11H2,2-3H3,(H,27,30)(H,25,26,28);3-8H,1H2,2H3;4-7,13H,2-3H2,1H3,(H2,11,12);3-4H,1H2,2H3;2-4H,1H3,(H2,8,9);1,3-4,9-10H;3,5H,2,4H2,1H3/q;;;;;+1;/t15-;;7-;;;;3-/m0.0...0/s1
InChIKeyAHVRGBXZIGZWAD-DYZMTBARSA-N
XLogP14.40
TPSA341.05 Ų
H-Bond Donors10
H-Bond Acceptors19
Rotatable Bonds17
Heavy Atoms98
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001451.99
LogP ≤ 514.40
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (2S)-1-aminopropan-2-ol;(4S)-1-(4-amino-3-pyridinyl)-4-hydroxypentan-1-one;4-chloro-2-(3-chlorophenyl)-5-prop-1-en-2-ylpyridine;(5-chlorocyclohexa-1,3,5-trien-1-yl)boronic acid;4-[[2-(3-chlorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide;2,4-dichloro-5-prop-1-en-2-ylpyridine;methyl 4-aminopyridine-3-carboxylate with MolForge

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Related Compounds

(4S)-1-(4-amino-3-pyridinyl)-4-hydroxypentan-1-one;4-chloro-2-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-prop-1-en-2-ylpyridine;2,4-dichloro-5-prop-1-en-2-ylpyridine;4-[[2-(2-fluoro-5-methoxyphenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide;[2-fluoro-5-(trifluoromethoxy)phenyl]boronic acid
CID 163554511
4-[[2-(3-chlorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-(2-hydroxypropyl)pyridine-3-carboxamide
CID 118211301
4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-(2-hydroxypropyl)pyridine-3-carboxamide
CID 118211560
4-chloro-2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-ylpyridine;2-[4-chloro-6-(5-chloro-2-fluorophenyl)-3-pyridinyl]propan-2-ol;2-(4,6-dichloro-3-pyridinyl)propan-2-ol;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate;methyl 4,6-dichloropyridine-3-carboxylate
CID 159094398
4-chloro-2-(3-chlorophenyl)-5-prop-1-en-2-ylpyridine
CID 118211241
(2R)-2-aminopropan-1-ol;4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2R)-1-hydroxypropan-2-yl]pyridine-3-carboxamide;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate;trimethylalumane
CID 159406352
4-chloro-2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-ylpyridine;2-[4-(5-chloro-2-fluorophenyl)cyclohexyl]propan-2-ol;2-(4,6-dichloro-3-pyridinyl)propan-2-ol;bis(methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate);methyl 4,6-dichloropyridine-3-carboxylate
CID 159399811
4-amino-N-(2-hydroxypropyl)pyridine-3-carboxamide
CID 123975381
4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-(1-hydroxybutan-2-yl)pyridine-3-carboxamide
CID 118211840
4-[[6-(5-chloro-2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide
CID 155532120
4-[[2-(3-fluoro-2-pyridinyl)-5-propan-2-yl-4-pyridinyl]amino]-N-(2-hydroxypropyl)pyridine-3-carboxamide
CID 118211120
potassium;sodium;2-[2-amino-4-chloro-6-(5-chloro-2-fluorophenyl)-3-pyridinyl]propan-2-ol;4-[[2-amino-6-(5-chloro-2-fluorophenyl)-3-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide;4-[[2-amino-6-(5-chloro-2-fluorophenyl)-3-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylic acid;2-(2-amino-4,6-dichloro-3-pyridinyl)propan-2-ol;(2S)-1-aminopropan-2-ol;tert-butyl N-[4-chloro-6-(5-chloro-2-fluorophenyl)-3-prop-1-en-2-yl-2-pyridinyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-chloro-6-(5-chloro-2-fluorophenyl)-3-prop-1-en-2-ylpyridin-2-amine;(5-chloro-2-fluorophenyl)boronic acid;4-[[6-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylic acid;cyanamide;dimethyl 3-oxopentanedioate;methyl 2-amino-4,6-dichloropyridine-3-carboxylate;methyl 2-amino-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate;methyl 4-aminopyridine-3-carboxylate;methyl 4-[[6-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate;oxido-oxidooxy-oxophosphanium;phosphoryl trichloride;potassiopotassium;sulfane;hydroxide
CID 160709606

Frequently Asked Questions

What is the IUPAC name of (2S)-1-aminopropan-2-ol;(4S)-1-(4-amino-3-pyridinyl)-4-hydroxypentan-1-one;4-chloro-2-(3-chlorophenyl)-5-prop-1-en-2-ylpyridine;(5-chlorocyclohexa-1,3,5-trien-1-yl)boronic acid;4-[[2-(3-chlorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide;2,4-dichloro-5-prop-1-en-2-ylpyridine;methyl 4-aminopyridine-3-carboxylate?
The IUPAC name of (2S)-1-aminopropan-2-ol;(4S)-1-(4-amino-3-pyridinyl)-4-hydroxypentan-1-one;4-chloro-2-(3-chlorophenyl)-5-prop-1-en-2-ylpyridine;(5-chlorocyclohexa-1,3,5-trien-1-yl)boronic acid;4-[[2-(3-chlorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide;2,4-dichloro-5-prop-1-en-2-ylpyridine;methyl 4-aminopyridine-3-carboxylate (CID 157119919) is (2S)-1-aminopropan-2-ol;(4S)-1-(4-amino-3-pyridinyl)-4-hydroxypentan-1-one;4-chloro-2-(3-chlorophenyl)-5-prop-1-en-2-ylpyridine;(5-chlorocyclohexa-1,3,5-trien-1-yl)boronic acid;4-[[2-(3-chlorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide;2,4-dichloro-5-prop-1-en-2-ylpyridine;methyl 4-aminopyridine-3-carboxylate.
What is the SMILES notation for (2S)-1-aminopropan-2-ol;(4S)-1-(4-amino-3-pyridinyl)-4-hydroxypentan-1-one;4-chloro-2-(3-chlorophenyl)-5-prop-1-en-2-ylpyridine;(5-chlorocyclohexa-1,3,5-trien-1-yl)boronic acid;4-[[2-(3-chlorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide;2,4-dichloro-5-prop-1-en-2-ylpyridine;methyl 4-aminopyridine-3-carboxylate?
The canonical SMILES for (2S)-1-aminopropan-2-ol;(4S)-1-(4-amino-3-pyridinyl)-4-hydroxypentan-1-one;4-chloro-2-(3-chlorophenyl)-5-prop-1-en-2-ylpyridine;(5-chlorocyclohexa-1,3,5-trien-1-yl)boronic acid;4-[[2-(3-chlorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide;2,4-dichloro-5-prop-1-en-2-ylpyridine;methyl 4-aminopyridine-3-carboxylate is C=C(C)c1cnc(-c2cccc(Cl)c2)cc1Cl.C=C(C)c1cnc(-c2cccc(Cl)c2)cc1Nc1ccncc1C(=O)NC[C@H](C)O.C=C(C)c1cnc(Cl)cc1Cl.COC(=O)c1cnccc1N.C[C@H](O)CCC(=O)c1cnccc1N.C[C@H](O)CN.OB(O)C1=[C+]C=CC(Cl)=C1.
What is the InChIKey of (2S)-1-aminopropan-2-ol;(4S)-1-(4-amino-3-pyridinyl)-4-hydroxypentan-1-one;4-chloro-2-(3-chlorophenyl)-5-prop-1-en-2-ylpyridine;(5-chlorocyclohexa-1,3,5-trien-1-yl)boronic acid;4-[[2-(3-chlorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide;2,4-dichloro-5-prop-1-en-2-ylpyridine;methyl 4-aminopyridine-3-carboxylate?
The InChIKey is AHVRGBXZIGZWAD-DYZMTBARSA-N. The full InChI is InChI=1S/C23H23ClN4O2.C14H11Cl2N.C10H14N2O2.C8H7Cl2N.C7H8N2O2.C6H5BClO2.C3H9NO/c1-14(2)18-13-26-21(16-5-4-6-17(24)9-16)10-22(18)28-20-7-8-25-12-19(20)23(30)27-11-15(3)29;1-9(2)12-8-17-14(7-13(12)16)10-4-3-5-11(15)6-10;1-7(13)2-3-10(14)8-6-12-5-4-9(8)11;1-5(2)6-4-11-8(10)3-7(6)9;1-11-7(10)5-4-9-3-2-6(5)8;8-6-3-1-2-5(4-6)7(9)10;1-3(5)2-4/h4-10,12-13,15,29H,1,11H2,2-3H3,(H,27,30)(H,25,26,28);3-8H,1H2,2H3;4-7,13H,2-3H2,1H3,(H2,11,12);3-4H,1H2,2H3;2-4H,1H3,(H2,8,9);1,3-4,9-10H;3,5H,2,4H2,1H3/q;;;;;+1;/t15-;;7-;;;;3-/m0.0...0/s1.
What are the key properties of (2S)-1-aminopropan-2-ol;(4S)-1-(4-amino-3-pyridinyl)-4-hydroxypentan-1-one;4-chloro-2-(3-chlorophenyl)-5-prop-1-en-2-ylpyridine;(5-chlorocyclohexa-1,3,5-trien-1-yl)boronic acid;4-[[2-(3-chlorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide;2,4-dichloro-5-prop-1-en-2-ylpyridine;methyl 4-aminopyridine-3-carboxylate?
(2S)-1-aminopropan-2-ol;(4S)-1-(4-amino-3-pyridinyl)-4-hydroxypentan-1-one;4-chloro-2-(3-chlorophenyl)-5-prop-1-en-2-ylpyridine;(5-chlorocyclohexa-1,3,5-trien-1-yl)boronic acid;4-[[2-(3-chlorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide;2,4-dichloro-5-prop-1-en-2-ylpyridine;methyl 4-aminopyridine-3-carboxylate has a molecular weight of 1451.99 g/mol, XLogP of 14.40, 17 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-aminopropan-2-ol;(4S)-1-(4-amino-3-pyridinyl)-4-hydroxypentan-1-one;4-chloro-2-(3-chlorophenyl)-5-prop-1-en-2-ylpyridine;(5-chlorocyclohexa-1,3,5-trien-1-yl)boronic acid;4-[[2-(3-chlorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide;2,4-dichloro-5-prop-1-en-2-ylpyridine;methyl 4-aminopyridine-3-carboxylate is sourced from PubChem (CID 157119919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).