tert-butyl 4-[(3-chloro-5-cyano-2-pyridinyl)amino]butanoate;tert-butyl 4-[(5-cyano-3-methyl-2-pyridinyl)amino]butanoate;tert-butyl 3-[(5-cyano-3-methyl-2-pyridinyl)amino]propanoate;5-chloro-6-(2-hydroxyethylamino)pyridine-3-carbonitrile;6-(2,3-dihydroxypropylamino)pyridine-3-carbonitrile

C60H77Cl2N15O9 — CID 173049094

IUPACtert-butyl 4-[(3-chloro-5-cyano-2-pyridinyl)amino]butanoate;tert-butyl 4-[(5-cyano-3-methyl-2-pyridinyl)amino]butanoate;tert-butyl 3-[(5-cyano-3-methyl-2-pyridinyl)amino]propanoate;5-chloro-6-(2-hydroxyethylamino)pyridine-3-carbonitrile;6-(2,3-dihydroxypropylamino)pyridine-3-carbonitrile
SMILESCC(C)(C)OC(=O)CCCNc1ncc(C#N)cc1Cl.Cc1cc(C#N)cnc1NCCC(=O)OC(C)(C)C.Cc1cc(C#N)cnc1NCCCC(=O)OC(C)(C)C.N#Cc1ccc(NCC(O)CO)nc1.N#Cc1cnc(NCCO)c(Cl)c1
InChIInChI=1S/C15H21N3O2.C14H18ClN3O2.C14H19N3O2.C9H11N3O2.C8H8ClN3O/c1-11-8-12(9-16)10-18-14(11)17-7-5-6-13(19)20-15(2,3)4;1-14(2,3)20-12(19)5-4-6-17-13-11(15)7-10(8-16)9-18-13;1-10-7-11(8-15)9-17-13(10)16-6-5-12(18)19-14(2,3)4;10-3-7-1-2-9(11-4-7)12-5-8(14)6-13;9-7-3-6(4-10)5-12-8(7)11-1-2-13/h8,10H,5-7H2,1-4H3,(H,17,18);7,9H,4-6H2,1-3H3,(H,17,18);7,9H,5-6H2,1-4H3,(H,16,17);1-2,4,8,13-14H,5-6H2,(H,11,12);3,5,13H,1-2H2,(H,11,12)
InChIKeyMDPHVACNABJYLY-UHFFFAOYSA-N
MW1223.28 g/mol
LogP9.07
Rot. Bonds21

About tert-butyl 4-[(3-chloro-5-cyano-2-pyridinyl)amino]butanoate;tert-butyl 4-[(5-cyano-3-methyl-2-pyridinyl)amino]butanoate;tert-butyl 3-[(5-cyano-3-methyl-2-pyridinyl)amino]propanoate;5-chloro-6-(2-hydroxyethylamino)pyridine-3-carbonitrile;6-(2,3-dihydroxypropylamino)pyridine-3-carbonitrile

tert-butyl 4-[(3-chloro-5-cyano-2-pyridinyl)amino]butanoate;tert-butyl 4-[(5-cyano-3-methyl-2-pyridinyl)amino]butanoate;tert-butyl 3-[(5-cyano-3-methyl-2-pyridinyl)amino]propanoate;5-chloro-6-(2-hydroxyethylamino)pyridine-3-carbonitrile;6-(2,3-dihydroxypropylamino)pyridine-3-carbonitrile (PubChem CID 173049094) has the molecular formula C60H77Cl2N15O9 and a molecular weight of 1223.28 g/mol. Its IUPAC name is tert-butyl 4-[(3-chloro-5-cyano-2-pyridinyl)amino]butanoate;tert-butyl 4-[(5-cyano-3-methyl-2-pyridinyl)amino]butanoate;tert-butyl 3-[(5-cyano-3-methyl-2-pyridinyl)amino]propanoate;5-chloro-6-(2-hydroxyethylamino)pyridine-3-carbonitrile;6-(2,3-dihydroxypropylamino)pyridine-3-carbonitrile.

Molecular Properties

Compound Nametert-butyl 4-[(3-chloro-5-cyano-2-pyridinyl)amino]butanoate;tert-butyl 4-[(5-cyano-3-methyl-2-pyridinyl)amino]butanoate;tert-butyl 3-[(5-cyano-3-methyl-2-pyridinyl)amino]propanoate;5-chloro-6-(2-hydroxyethylamino)pyridine-3-carbonitrile;6-(2,3-dihydroxypropylamino)pyridine-3-carbonitrile
PubChem CID173049094
Molecular FormulaC60H77Cl2N15O9
Molecular Weight1223.28 g/mol
Exact Mass1221.54
IUPAC Nametert-butyl 4-[(3-chloro-5-cyano-2-pyridinyl)amino]butanoate;tert-butyl 4-[(5-cyano-3-methyl-2-pyridinyl)amino]butanoate;tert-butyl 3-[(5-cyano-3-methyl-2-pyridinyl)amino]propanoate;5-chloro-6-(2-hydroxyethylamino)pyridine-3-carbonitrile;6-(2,3-dihydroxypropylamino)pyridine-3-carbonitrile
SMILESCC(C)(C)OC(=O)CCCNc1ncc(C#N)cc1Cl.Cc1cc(C#N)cnc1NCCC(=O)OC(C)(C)C.Cc1cc(C#N)cnc1NCCCC(=O)OC(C)(C)C.N#Cc1ccc(NCC(O)CO)nc1.N#Cc1cnc(NCCO)c(Cl)c1
InChIInChI=1S/C15H21N3O2.C14H18ClN3O2.C14H19N3O2.C9H11N3O2.C8H8ClN3O/c1-11-8-12(9-16)10-18-14(11)17-7-5-6-13(19)20-15(2,3)4;1-14(2,3)20-12(19)5-4-6-17-13-11(15)7-10(8-16)9-18-13;1-10-7-11(8-15)9-17-13(10)16-6-5-12(18)19-14(2,3)4;10-3-7-1-2-9(11-4-7)12-5-8(14)6-13;9-7-3-6(4-10)5-12-8(7)11-1-2-13/h8,10H,5-7H2,1-4H3,(H,17,18);7,9H,4-6H2,1-3H3,(H,17,18);7,9H,5-6H2,1-4H3,(H,16,17);1-2,4,8,13-14H,5-6H2,(H,11,12);3,5,13H,1-2H2,(H,11,12)
InChIKeyMDPHVACNABJYLY-UHFFFAOYSA-N
XLogP9.07
TPSA383.14 Ų
H-Bond Donors8
H-Bond Acceptors24
Rotatable Bonds21
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001223.28
LogP ≤ 59.07
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl 4-[(3-chloro-5-cyano-2-pyridinyl)amino]butanoate;tert-butyl 4-[(5-cyano-3-methyl-2-pyridinyl)amino]butanoate;tert-butyl 3-[(5-cyano-3-methyl-2-pyridinyl)amino]propanoate;5-chloro-6-(2-hydroxyethylamino)pyridine-3-carbonitrile;6-(2,3-dihydroxypropylamino)pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3-chloro-5-cyano-2-pyridinyl)amino]butanoate;tert-butyl 4-[(5-cyano-3-methyl-2-pyridinyl)amino]butanoate;tert-butyl 3-[(5-cyano-3-methyl-2-pyridinyl)amino]propanoate;5-chloro-6-(2-hydroxyethylamino)pyridine-3-carbonitrile;6-(2,3-dihydroxypropylamino)pyridine-3-carbonitrile?
The IUPAC name of tert-butyl 4-[(3-chloro-5-cyano-2-pyridinyl)amino]butanoate;tert-butyl 4-[(5-cyano-3-methyl-2-pyridinyl)amino]butanoate;tert-butyl 3-[(5-cyano-3-methyl-2-pyridinyl)amino]propanoate;5-chloro-6-(2-hydroxyethylamino)pyridine-3-carbonitrile;6-(2,3-dihydroxypropylamino)pyridine-3-carbonitrile (CID 173049094) is tert-butyl 4-[(3-chloro-5-cyano-2-pyridinyl)amino]butanoate;tert-butyl 4-[(5-cyano-3-methyl-2-pyridinyl)amino]butanoate;tert-butyl 3-[(5-cyano-3-methyl-2-pyridinyl)amino]propanoate;5-chloro-6-(2-hydroxyethylamino)pyridine-3-carbonitrile;6-(2,3-dihydroxypropylamino)pyridine-3-carbonitrile.
What is the SMILES notation for tert-butyl 4-[(3-chloro-5-cyano-2-pyridinyl)amino]butanoate;tert-butyl 4-[(5-cyano-3-methyl-2-pyridinyl)amino]butanoate;tert-butyl 3-[(5-cyano-3-methyl-2-pyridinyl)amino]propanoate;5-chloro-6-(2-hydroxyethylamino)pyridine-3-carbonitrile;6-(2,3-dihydroxypropylamino)pyridine-3-carbonitrile?
The canonical SMILES for tert-butyl 4-[(3-chloro-5-cyano-2-pyridinyl)amino]butanoate;tert-butyl 4-[(5-cyano-3-methyl-2-pyridinyl)amino]butanoate;tert-butyl 3-[(5-cyano-3-methyl-2-pyridinyl)amino]propanoate;5-chloro-6-(2-hydroxyethylamino)pyridine-3-carbonitrile;6-(2,3-dihydroxypropylamino)pyridine-3-carbonitrile is CC(C)(C)OC(=O)CCCNc1ncc(C#N)cc1Cl.Cc1cc(C#N)cnc1NCCC(=O)OC(C)(C)C.Cc1cc(C#N)cnc1NCCCC(=O)OC(C)(C)C.N#Cc1ccc(NCC(O)CO)nc1.N#Cc1cnc(NCCO)c(Cl)c1.
What is the InChIKey of tert-butyl 4-[(3-chloro-5-cyano-2-pyridinyl)amino]butanoate;tert-butyl 4-[(5-cyano-3-methyl-2-pyridinyl)amino]butanoate;tert-butyl 3-[(5-cyano-3-methyl-2-pyridinyl)amino]propanoate;5-chloro-6-(2-hydroxyethylamino)pyridine-3-carbonitrile;6-(2,3-dihydroxypropylamino)pyridine-3-carbonitrile?
The InChIKey is MDPHVACNABJYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2.C14H18ClN3O2.C14H19N3O2.C9H11N3O2.C8H8ClN3O/c1-11-8-12(9-16)10-18-14(11)17-7-5-6-13(19)20-15(2,3)4;1-14(2,3)20-12(19)5-4-6-17-13-11(15)7-10(8-16)9-18-13;1-10-7-11(8-15)9-17-13(10)16-6-5-12(18)19-14(2,3)4;10-3-7-1-2-9(11-4-7)12-5-8(14)6-13;9-7-3-6(4-10)5-12-8(7)11-1-2-13/h8,10H,5-7H2,1-4H3,(H,17,18);7,9H,4-6H2,1-3H3,(H,17,18);7,9H,5-6H2,1-4H3,(H,16,17);1-2,4,8,13-14H,5-6H2,(H,11,12);3,5,13H,1-2H2,(H,11,12).
What are the key properties of tert-butyl 4-[(3-chloro-5-cyano-2-pyridinyl)amino]butanoate;tert-butyl 4-[(5-cyano-3-methyl-2-pyridinyl)amino]butanoate;tert-butyl 3-[(5-cyano-3-methyl-2-pyridinyl)amino]propanoate;5-chloro-6-(2-hydroxyethylamino)pyridine-3-carbonitrile;6-(2,3-dihydroxypropylamino)pyridine-3-carbonitrile?
tert-butyl 4-[(3-chloro-5-cyano-2-pyridinyl)amino]butanoate;tert-butyl 4-[(5-cyano-3-methyl-2-pyridinyl)amino]butanoate;tert-butyl 3-[(5-cyano-3-methyl-2-pyridinyl)amino]propanoate;5-chloro-6-(2-hydroxyethylamino)pyridine-3-carbonitrile;6-(2,3-dihydroxypropylamino)pyridine-3-carbonitrile has a molecular weight of 1223.28 g/mol, XLogP of 9.07, 21 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3-chloro-5-cyano-2-pyridinyl)amino]butanoate;tert-butyl 4-[(5-cyano-3-methyl-2-pyridinyl)amino]butanoate;tert-butyl 3-[(5-cyano-3-methyl-2-pyridinyl)amino]propanoate;5-chloro-6-(2-hydroxyethylamino)pyridine-3-carbonitrile;6-(2,3-dihydroxypropylamino)pyridine-3-carbonitrile is sourced from PubChem (CID 173049094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).