acetylene;aniline;(E)-3-anilino-2-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]prop-2-enenitrile;2-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-3,3-bis(dimethylamino)propanenitrile;5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidine-2,4-diamine;guanidine;hydrobromide;hydrochloride

C53H69Br4ClN16O3 — CID 157131455

IUPACacetylene;aniline;(E)-3-anilino-2-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]prop-2-enenitrile;2-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-3,3-bis(dimethylamino)propanenitrile;5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidine-2,4-diamine;guanidine;hydrobromide;hydrochloride
SMILESBr.C#C.CC(C)c1cnc(Br)cc1O/C(C#N)=C/Nc1ccccc1.CC(C)c1cnc(Br)cc1OC(C#N)C(N(C)C)N(C)C.CC(C)c1cnc(Br)cc1Oc1cnc(N)nc1N.Cl.Nc1ccccc1.[H]N=C(N)N
InChIInChI=1S/C17H16BrN3O.C15H23BrN4O.C12H14BrN5O.C6H7N.C2H2.CH5N3.BrH.ClH/c1-12(2)15-11-21-17(18)8-16(15)22-14(9-19)10-20-13-6-4-3-5-7-13;1-10(2)11-9-18-14(16)7-12(11)21-13(8-17)15(19(3)4)20(5)6;1-6(2)7-4-16-10(13)3-8(7)19-9-5-17-12(15)18-11(9)14;7-6-4-2-1-3-5-6;1-2;2-1(3)4;;/h3-8,10-12,20H,1-2H3;7,9-10,13,15H,1-6H3;3-6H,1-2H3,(H4,14,15,17,18);1-5H,7H2;1-2H;(H5,2,3,4);2*1H/b14-10+;;;;;;;
InChIKeyKKWCTMXIGPGLHQ-SAJJGKOTSA-N
MW1333.31 g/mol
LogP11.58
Rot. Bonds14

About acetylene;aniline;(E)-3-anilino-2-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]prop-2-enenitrile;2-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-3,3-bis(dimethylamino)propanenitrile;5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidine-2,4-diamine;guanidine;hydrobromide;hydrochloride

acetylene;aniline;(E)-3-anilino-2-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]prop-2-enenitrile;2-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-3,3-bis(dimethylamino)propanenitrile;5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidine-2,4-diamine;guanidine;hydrobromide;hydrochloride (PubChem CID 157131455) has the molecular formula C53H69Br4ClN16O3 and a molecular weight of 1333.31 g/mol. Its IUPAC name is acetylene;aniline;(E)-3-anilino-2-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]prop-2-enenitrile;2-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-3,3-bis(dimethylamino)propanenitrile;5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidine-2,4-diamine;guanidine;hydrobromide;hydrochloride.

Molecular Properties

Compound Nameacetylene;aniline;(E)-3-anilino-2-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]prop-2-enenitrile;2-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-3,3-bis(dimethylamino)propanenitrile;5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidine-2,4-diamine;guanidine;hydrobromide;hydrochloride
PubChem CID157131455
Molecular FormulaC53H69Br4ClN16O3
Molecular Weight1333.31 g/mol
Exact Mass1328.22
IUPAC Nameacetylene;aniline;(E)-3-anilino-2-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]prop-2-enenitrile;2-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-3,3-bis(dimethylamino)propanenitrile;5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidine-2,4-diamine;guanidine;hydrobromide;hydrochloride
SMILESBr.C#C.CC(C)c1cnc(Br)cc1O/C(C#N)=C/Nc1ccccc1.CC(C)c1cnc(Br)cc1OC(C#N)C(N(C)C)N(C)C.CC(C)c1cnc(Br)cc1Oc1cnc(N)nc1N.Cl.Nc1ccccc1.[H]N=C(N)N
InChIInChI=1S/C17H16BrN3O.C15H23BrN4O.C12H14BrN5O.C6H7N.C2H2.CH5N3.BrH.ClH/c1-12(2)15-11-21-17(18)8-16(15)22-14(9-19)10-20-13-6-4-3-5-7-13;1-10(2)11-9-18-14(16)7-12(11)21-13(8-17)15(19(3)4)20(5)6;1-6(2)7-4-16-10(13)3-8(7)19-9-5-17-12(15)18-11(9)14;7-6-4-2-1-3-5-6;1-2;2-1(3)4;;/h3-8,10-12,20H,1-2H3;7,9-10,13,15H,1-6H3;3-6H,1-2H3,(H4,14,15,17,18);1-5H,7H2;1-2H;(H5,2,3,4);2*1H/b14-10+;;;;;;;
InChIKeyKKWCTMXIGPGLHQ-SAJJGKOTSA-N
XLogP11.58
TPSA312.18 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001333.31
LogP ≤ 511.58
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze acetylene;aniline;(E)-3-anilino-2-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]prop-2-enenitrile;2-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-3,3-bis(dimethylamino)propanenitrile;5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidine-2,4-diamine;guanidine;hydrobromide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetylene;aniline;(E)-3-anilino-2-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]prop-2-enenitrile;2-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-3,3-bis(dimethylamino)propanenitrile;5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidine-2,4-diamine;guanidine;hydrobromide;hydrochloride?
The IUPAC name of acetylene;aniline;(E)-3-anilino-2-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]prop-2-enenitrile;2-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-3,3-bis(dimethylamino)propanenitrile;5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidine-2,4-diamine;guanidine;hydrobromide;hydrochloride (CID 157131455) is acetylene;aniline;(E)-3-anilino-2-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]prop-2-enenitrile;2-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-3,3-bis(dimethylamino)propanenitrile;5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidine-2,4-diamine;guanidine;hydrobromide;hydrochloride.
What is the SMILES notation for acetylene;aniline;(E)-3-anilino-2-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]prop-2-enenitrile;2-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-3,3-bis(dimethylamino)propanenitrile;5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidine-2,4-diamine;guanidine;hydrobromide;hydrochloride?
The canonical SMILES for acetylene;aniline;(E)-3-anilino-2-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]prop-2-enenitrile;2-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-3,3-bis(dimethylamino)propanenitrile;5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidine-2,4-diamine;guanidine;hydrobromide;hydrochloride is Br.C#C.CC(C)c1cnc(Br)cc1O/C(C#N)=C/Nc1ccccc1.CC(C)c1cnc(Br)cc1OC(C#N)C(N(C)C)N(C)C.CC(C)c1cnc(Br)cc1Oc1cnc(N)nc1N.Cl.Nc1ccccc1.[H]N=C(N)N.
What is the InChIKey of acetylene;aniline;(E)-3-anilino-2-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]prop-2-enenitrile;2-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-3,3-bis(dimethylamino)propanenitrile;5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidine-2,4-diamine;guanidine;hydrobromide;hydrochloride?
The InChIKey is KKWCTMXIGPGLHQ-SAJJGKOTSA-N. The full InChI is InChI=1S/C17H16BrN3O.C15H23BrN4O.C12H14BrN5O.C6H7N.C2H2.CH5N3.BrH.ClH/c1-12(2)15-11-21-17(18)8-16(15)22-14(9-19)10-20-13-6-4-3-5-7-13;1-10(2)11-9-18-14(16)7-12(11)21-13(8-17)15(19(3)4)20(5)6;1-6(2)7-4-16-10(13)3-8(7)19-9-5-17-12(15)18-11(9)14;7-6-4-2-1-3-5-6;1-2;2-1(3)4;;/h3-8,10-12,20H,1-2H3;7,9-10,13,15H,1-6H3;3-6H,1-2H3,(H4,14,15,17,18);1-5H,7H2;1-2H;(H5,2,3,4);2*1H/b14-10+;;;;;;;.
What are the key properties of acetylene;aniline;(E)-3-anilino-2-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]prop-2-enenitrile;2-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-3,3-bis(dimethylamino)propanenitrile;5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidine-2,4-diamine;guanidine;hydrobromide;hydrochloride?
acetylene;aniline;(E)-3-anilino-2-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]prop-2-enenitrile;2-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-3,3-bis(dimethylamino)propanenitrile;5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidine-2,4-diamine;guanidine;hydrobromide;hydrochloride has a molecular weight of 1333.31 g/mol, XLogP of 11.58, 14 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;aniline;(E)-3-anilino-2-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]prop-2-enenitrile;2-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-3,3-bis(dimethylamino)propanenitrile;5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidine-2,4-diamine;guanidine;hydrobromide;hydrochloride is sourced from PubChem (CID 157131455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).