tert-butyl N-[1-[(6-amino-4-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[1-[[4-chloro-6-(pyridine-2-carbonylamino)-2-pyridinyl]amino]-1-oxopropan-2-yl]carbamate;pyridine-2-carboxylic acid

C38H46Cl2N10O9 — CID 162231395

IUPACtert-butyl N-[1-[(6-amino-4-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[1-[[4-chloro-6-(pyridine-2-carbonylamino)-2-pyridinyl]amino]-1-oxopropan-2-yl]carbamate;pyridine-2-carboxylic acid
SMILESCC(NC(=O)OC(C)(C)C)C(=O)Nc1cc(Cl)cc(N)n1.CC(NC(=O)OC(C)(C)C)C(=O)Nc1cc(Cl)cc(NC(=O)c2ccccn2)n1.O=C(O)c1ccccn1
InChIInChI=1S/C19H22ClN5O4.C13H19ClN4O3.C6H5NO2/c1-11(22-18(28)29-19(2,3)4)16(26)24-14-9-12(20)10-15(23-14)25-17(27)13-7-5-6-8-21-13;1-7(16-12(20)21-13(2,3)4)11(19)18-10-6-8(14)5-9(15)17-10;8-6(9)5-3-1-2-4-7-5/h5-11H,1-4H3,(H,22,28)(H2,23,24,25,26,27);5-7H,1-4H3,(H,16,20)(H3,15,17,18,19);1-4H,(H,8,9)
InChIKeyZVMBPHVTERISJI-UHFFFAOYSA-N
MW857.75 g/mol
LogP6.18
Rot. Bonds9

About tert-butyl N-[1-[(6-amino-4-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[1-[[4-chloro-6-(pyridine-2-carbonylamino)-2-pyridinyl]amino]-1-oxopropan-2-yl]carbamate;pyridine-2-carboxylic acid

tert-butyl N-[1-[(6-amino-4-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[1-[[4-chloro-6-(pyridine-2-carbonylamino)-2-pyridinyl]amino]-1-oxopropan-2-yl]carbamate;pyridine-2-carboxylic acid (PubChem CID 162231395) has the molecular formula C38H46Cl2N10O9 and a molecular weight of 857.75 g/mol. Its IUPAC name is tert-butyl N-[1-[(6-amino-4-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[1-[[4-chloro-6-(pyridine-2-carbonylamino)-2-pyridinyl]amino]-1-oxopropan-2-yl]carbamate;pyridine-2-carboxylic acid.

Molecular Properties

Compound Nametert-butyl N-[1-[(6-amino-4-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[1-[[4-chloro-6-(pyridine-2-carbonylamino)-2-pyridinyl]amino]-1-oxopropan-2-yl]carbamate;pyridine-2-carboxylic acid
PubChem CID162231395
Molecular FormulaC38H46Cl2N10O9
Molecular Weight857.75 g/mol
Exact Mass856.28
IUPAC Nametert-butyl N-[1-[(6-amino-4-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[1-[[4-chloro-6-(pyridine-2-carbonylamino)-2-pyridinyl]amino]-1-oxopropan-2-yl]carbamate;pyridine-2-carboxylic acid
SMILESCC(NC(=O)OC(C)(C)C)C(=O)Nc1cc(Cl)cc(N)n1.CC(NC(=O)OC(C)(C)C)C(=O)Nc1cc(Cl)cc(NC(=O)c2ccccn2)n1.O=C(O)c1ccccn1
InChIInChI=1S/C19H22ClN5O4.C13H19ClN4O3.C6H5NO2/c1-11(22-18(28)29-19(2,3)4)16(26)24-14-9-12(20)10-15(23-14)25-17(27)13-7-5-6-8-21-13;1-7(16-12(20)21-13(2,3)4)11(19)18-10-6-8(14)5-9(15)17-10;8-6(9)5-3-1-2-4-7-5/h5-11H,1-4H3,(H,22,28)(H2,23,24,25,26,27);5-7H,1-4H3,(H,16,20)(H3,15,17,18,19);1-4H,(H,8,9)
InChIKeyZVMBPHVTERISJI-UHFFFAOYSA-N
XLogP6.18
TPSA278.84 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500857.75
LogP ≤ 56.18
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Analyze tert-butyl N-[1-[(6-amino-4-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[1-[[4-chloro-6-(pyridine-2-carbonylamino)-2-pyridinyl]amino]-1-oxopropan-2-yl]carbamate;pyridine-2-carboxylic acid with MolForge

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Related Compounds

bis(N-[6-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-5-fluoro-2-pyridinyl]-3-chloro-5-(trifluoromethyl)pyridine-2-carboxamide);(E)-but-2-enedioic acid;hydrate
CID 173814365
4-chloropyridine-2-carboxylic acid;ethanol;ethyl N-(4-chloro-2-pyridinyl)carbamate
CID 157211318
tert-butyl N-(4-chloro-2-pyridinyl)carbamate;4-chloropyridine-2-carboxylic acid
CID 157333332
6-chloropyridine-2-carboxylic acid;6-chloro-N-pyridin-4-ylpyridine-2-carboxamide;6-(1,4-diazepan-1-yl)-N-pyridin-4-ylpyridine-2-carboxamide;6-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-N-pyridin-4-ylpyridine-2-carboxamide
CID 157438810
[2-Amino-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-pyridinyl]boronic acid;[2-[(5-chloropyridine-2-carbonyl)amino]-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-pyridinyl]boronic acid;5-chloropyridine-2-carbonyl chloride
CID 157459952
N-[6-(2-aminopropanoylamino)-4-chloro-2-pyridinyl]pyridine-2-carboxamide;tert-butyl N-[1-[[4-chloro-6-(pyridine-2-carbonylamino)-2-pyridinyl]amino]-1-oxopropan-2-yl]carbamate
CID 157540143
4-chloro-N-[6-(hydrazinecarbonyl)-2-pyridinyl]pyridine-2-carboxamide;4-chloropyridine-2-carboxylic acid;methyl 6-aminopyridine-2-carboxylate
CID 157645825
Ethyl 4-[[2-(pyridine-2-carbonylamino)-3-pyridinyl]amino]piperidine-1-carboxylate;pyridine-2-carboxylic acid
CID 159137782
tert-butyl N-(4-chloro-2-pyridinyl)carbamate;4-chloropyridin-2-amine;4-chloropyridin-1-ium-2-carboxylic acid;methyl 4-chloropyridine-2-carboxylate;methyl 3-hydroxy-8-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-2-carboxylate;4-morpholin-4-ylpyridin-2-amine;pyridine-2-carboxylic acid;thionyl dichloride;chloride
CID 162164222
5-[(3-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-5-cyanopyridine-2-carboxamide;5-cyanopyridine-2-carboxylic acid
CID 167547208
acetonitrile;tert-butyl N-(4-chloro-3-fluoro-2-pyridinyl)carbamate;tert-butyl N-(4-chloro-3-fluoro-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;4-chloro-3-fluoropyridine;4-chloro-3-fluoropyridine-2-carboxylic acid;methane;2-methylpropan-2-ol
CID 167602632
tert-butyl N-[(1S,3R)-3-[(4-amino-6-chloro-3-pyridinyl)amino]cyclohexyl]carbamate;tert-butyl N-[(1S,3R)-3-[[6-chloro-4-(pyridine-2-carbonylamino)-3-pyridinyl]amino]cyclohexyl]carbamate;pyridine-2-carboxylic acid
CID 167692437

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(6-amino-4-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[1-[[4-chloro-6-(pyridine-2-carbonylamino)-2-pyridinyl]amino]-1-oxopropan-2-yl]carbamate;pyridine-2-carboxylic acid?
The IUPAC name of tert-butyl N-[1-[(6-amino-4-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[1-[[4-chloro-6-(pyridine-2-carbonylamino)-2-pyridinyl]amino]-1-oxopropan-2-yl]carbamate;pyridine-2-carboxylic acid (CID 162231395) is tert-butyl N-[1-[(6-amino-4-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[1-[[4-chloro-6-(pyridine-2-carbonylamino)-2-pyridinyl]amino]-1-oxopropan-2-yl]carbamate;pyridine-2-carboxylic acid.
What is the SMILES notation for tert-butyl N-[1-[(6-amino-4-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[1-[[4-chloro-6-(pyridine-2-carbonylamino)-2-pyridinyl]amino]-1-oxopropan-2-yl]carbamate;pyridine-2-carboxylic acid?
The canonical SMILES for tert-butyl N-[1-[(6-amino-4-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[1-[[4-chloro-6-(pyridine-2-carbonylamino)-2-pyridinyl]amino]-1-oxopropan-2-yl]carbamate;pyridine-2-carboxylic acid is CC(NC(=O)OC(C)(C)C)C(=O)Nc1cc(Cl)cc(N)n1.CC(NC(=O)OC(C)(C)C)C(=O)Nc1cc(Cl)cc(NC(=O)c2ccccn2)n1.O=C(O)c1ccccn1.
What is the InChIKey of tert-butyl N-[1-[(6-amino-4-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[1-[[4-chloro-6-(pyridine-2-carbonylamino)-2-pyridinyl]amino]-1-oxopropan-2-yl]carbamate;pyridine-2-carboxylic acid?
The InChIKey is ZVMBPHVTERISJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN5O4.C13H19ClN4O3.C6H5NO2/c1-11(22-18(28)29-19(2,3)4)16(26)24-14-9-12(20)10-15(23-14)25-17(27)13-7-5-6-8-21-13;1-7(16-12(20)21-13(2,3)4)11(19)18-10-6-8(14)5-9(15)17-10;8-6(9)5-3-1-2-4-7-5/h5-11H,1-4H3,(H,22,28)(H2,23,24,25,26,27);5-7H,1-4H3,(H,16,20)(H3,15,17,18,19);1-4H,(H,8,9).
What are the key properties of tert-butyl N-[1-[(6-amino-4-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[1-[[4-chloro-6-(pyridine-2-carbonylamino)-2-pyridinyl]amino]-1-oxopropan-2-yl]carbamate;pyridine-2-carboxylic acid?
tert-butyl N-[1-[(6-amino-4-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[1-[[4-chloro-6-(pyridine-2-carbonylamino)-2-pyridinyl]amino]-1-oxopropan-2-yl]carbamate;pyridine-2-carboxylic acid has a molecular weight of 857.75 g/mol, XLogP of 6.18, 9 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(6-amino-4-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[1-[[4-chloro-6-(pyridine-2-carbonylamino)-2-pyridinyl]amino]-1-oxopropan-2-yl]carbamate;pyridine-2-carboxylic acid is sourced from PubChem (CID 162231395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).