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

C44H58Cl2N10O7 — CID 167692437

IUPACtert-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
SMILESCC(C)(C)OC(=O)N[C@H]1CCC[C@@H](Nc2cnc(Cl)cc2N)C1.CC(C)(C)OC(=O)N[C@H]1CCC[C@@H](Nc2cnc(Cl)cc2NC(=O)c2ccccn2)C1.O=C(O)c1ccccn1
InChIInChI=1S/C22H28ClN5O3.C16H25ClN4O2.C6H5NO2/c1-22(2,3)31-21(30)27-15-8-6-7-14(11-15)26-18-13-25-19(23)12-17(18)28-20(29)16-9-4-5-10-24-16;1-16(2,3)23-15(22)21-11-6-4-5-10(7-11)20-13-9-19-14(17)8-12(13)18;8-6(9)5-3-1-2-4-7-5/h4-5,9-10,12-15,26H,6-8,11H2,1-3H3,(H,27,30)(H,25,28,29);8-11,20H,4-7H2,1-3H3,(H2,18,19)(H,21,22);1-4H,(H,8,9)/t14-,15+;10-,11+;/m11./s1
InChIKeyXDNSUGIOAGMCOX-JCQJSESUSA-N
MW909.92 g/mol
LogP8.97
Rot. Bonds9

About 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

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 (PubChem CID 167692437) has the molecular formula C44H58Cl2N10O7 and a molecular weight of 909.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID167692437
Molecular FormulaC44H58Cl2N10O7
Molecular Weight909.92 g/mol
Exact Mass908.39
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N[C@H]1CCC[C@@H](Nc2cnc(Cl)cc2N)C1.CC(C)(C)OC(=O)N[C@H]1CCC[C@@H](Nc2cnc(Cl)cc2NC(=O)c2ccccn2)C1.O=C(O)c1ccccn1
InChIInChI=1S/C22H28ClN5O3.C16H25ClN4O2.C6H5NO2/c1-22(2,3)31-21(30)27-15-8-6-7-14(11-15)26-18-13-25-19(23)12-17(18)28-20(29)16-9-4-5-10-24-16;1-16(2,3)23-15(22)21-11-6-4-5-10(7-11)20-13-9-19-14(17)8-12(13)18;8-6(9)5-3-1-2-4-7-5/h4-5,9-10,12-15,26H,6-8,11H2,1-3H3,(H,27,30)(H,25,28,29);8-11,20H,4-7H2,1-3H3,(H2,18,19)(H,21,22);1-4H,(H,8,9)/t14-,15+;10-,11+;/m11./s1
InChIKeyXDNSUGIOAGMCOX-JCQJSESUSA-N
XLogP8.97
TPSA244.70 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500909.92
LogP ≤ 58.97
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

dichloromethane;2-N,6-N-dipyridin-4-ylpyridine-2,6-dicarboxamide;methane;pyridin-4-amine;pyridine-2,6-dicarbonyl chloride;pyridine-2,6-dicarboxylic acid;thionyl dichloride
CID 157105618
3-Aminopyridine-2-carboxylic acid;tert-butyl 2-(aminomethyl)piperidine-1-carboxylate;tert-butyl 2-[[(3-aminopyridine-2-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 158073764
Tert-butyl 4-(4,6-dichloropyridine-2-carbonyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;4,6-dichloropyridine-2-carboxylic acid
CID 158145564
Tert-butyl 6-(2-acetyl-4-pyridinyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;1-(4-chloro-2-pyridinyl)ethanone;2-[4-(2,6-diazaspiro[3.3]heptan-2-yl)-2-pyridinyl]propan-2-ol
CID 158514620
N-benzyl-4,6-dichloro-N-methylpyridine-2-carboxamide;2-[[benzyl(methyl)amino]methyl]-6-chloropyridin-4-amine;4,6-dichloropyridine-2-carboxylic acid;N-[(4,6-dichloro-2-pyridinyl)methyl]-N-methyl-1-phenylmethanamine
CID 159198004
deuteriomethane;N-[(1S,2S)-2-(pyridine-2-carbonylamino)cyclohexyl]pyridine-2-carboxamide;2H-pyridin-2-ylium-6-carboxylic acid;trans-(1S,2S)-cyclohexane-1,2-diamine
CID 159839140
lithium;5-(aminomethyl)-N-cyclohexylpyridine-2-carboxamide;(6-chloro-3-pyridinyl)methanamine;5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-2-carboxylate
CID 160060139
6-chloropyridine-2-carboxylic acid;6-chloro-N-pyridin-4-ylpyridine-2-carboxamide
CID 160327124
6-Bromopyridine-2-carboxylic acid;tert-butyl 4-(3-amino-4-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[3-[(6-bromopyridine-2-carbonyl)amino]-4-pyridinyl]piperazine-1-carboxylate
CID 162018881
4-chloro-N-methylpyridine-2-carboxamide;4-chloropyridine-2-carboxylic acid;methanol;methyl 4-chloropyridine-2-carboxylate;pyridine-2-carboxylic acid;thionyl dichloride
CID 162090031
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N[C@H]1CCC[C@@H](Nc2cnc(Cl)cc2N)C1.CC(C)(C)OC(=O)N[C@H]1CCC[C@@H](Nc2cnc(Cl)cc2NC(=O)c2ccccn2)C1.O=C(O)c1ccccn1.
What is the InChIKey of 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?
The InChIKey is XDNSUGIOAGMCOX-JCQJSESUSA-N. The full InChI is InChI=1S/C22H28ClN5O3.C16H25ClN4O2.C6H5NO2/c1-22(2,3)31-21(30)27-15-8-6-7-14(11-15)26-18-13-25-19(23)12-17(18)28-20(29)16-9-4-5-10-24-16;1-16(2,3)23-15(22)21-11-6-4-5-10(7-11)20-13-9-19-14(17)8-12(13)18;8-6(9)5-3-1-2-4-7-5/h4-5,9-10,12-15,26H,6-8,11H2,1-3H3,(H,27,30)(H,25,28,29);8-11,20H,4-7H2,1-3H3,(H2,18,19)(H,21,22);1-4H,(H,8,9)/t14-,15+;10-,11+;/m11./s1.
What are the key properties of 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?
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 has a molecular weight of 909.92 g/mol, XLogP of 8.97, 9 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167692437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).