tert-butyl N-[4-[(3-amino-6-methoxy-2-pyridinyl)amino]cyclohexyl]carbamate;ethyl 2-bromoacetate;ethyl 2-[[6-methoxy-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-pyridinyl]amino]acetate

C42H69BrN8O10 — CID 160506067

IUPACtert-butyl N-[4-[(3-amino-6-methoxy-2-pyridinyl)amino]cyclohexyl]carbamate;ethyl 2-bromoacetate;ethyl 2-[[6-methoxy-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-pyridinyl]amino]acetate
SMILESCCOC(=O)CBr.CCOC(=O)CNc1ccc(OC)nc1NC1CCC(NC(=O)OC(C)(C)C)CC1.COc1ccc(N)c(NC2CCC(NC(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C21H34N4O5.C17H28N4O3.C4H7BrO2/c1-6-29-18(26)13-22-16-11-12-17(28-5)25-19(16)23-14-7-9-15(10-8-14)24-20(27)30-21(2,3)4;1-17(2,3)24-16(22)20-12-7-5-11(6-8-12)19-15-13(18)9-10-14(21-15)23-4;1-2-7-4(6)3-5/h11-12,14-15,22H,6-10,13H2,1-5H3,(H,23,25)(H,24,27);9-12H,5-8,18H2,1-4H3,(H,19,21)(H,20,22);2-3H2,1H3
InChIKeyQSKOPTDUWNPZFK-UHFFFAOYSA-N
MW925.96 g/mol
LogP7.18
Rot. Bonds14

About tert-butyl N-[4-[(3-amino-6-methoxy-2-pyridinyl)amino]cyclohexyl]carbamate;ethyl 2-bromoacetate;ethyl 2-[[6-methoxy-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-pyridinyl]amino]acetate

tert-butyl N-[4-[(3-amino-6-methoxy-2-pyridinyl)amino]cyclohexyl]carbamate;ethyl 2-bromoacetate;ethyl 2-[[6-methoxy-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-pyridinyl]amino]acetate (PubChem CID 160506067) has the molecular formula C42H69BrN8O10 and a molecular weight of 925.96 g/mol. Its IUPAC name is tert-butyl N-[4-[(3-amino-6-methoxy-2-pyridinyl)amino]cyclohexyl]carbamate;ethyl 2-bromoacetate;ethyl 2-[[6-methoxy-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-pyridinyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl N-[4-[(3-amino-6-methoxy-2-pyridinyl)amino]cyclohexyl]carbamate;ethyl 2-bromoacetate;ethyl 2-[[6-methoxy-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-pyridinyl]amino]acetate
PubChem CID160506067
Molecular FormulaC42H69BrN8O10
Molecular Weight925.96 g/mol
Exact Mass924.43
IUPAC Nametert-butyl N-[4-[(3-amino-6-methoxy-2-pyridinyl)amino]cyclohexyl]carbamate;ethyl 2-bromoacetate;ethyl 2-[[6-methoxy-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-pyridinyl]amino]acetate
SMILESCCOC(=O)CBr.CCOC(=O)CNc1ccc(OC)nc1NC1CCC(NC(=O)OC(C)(C)C)CC1.COc1ccc(N)c(NC2CCC(NC(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C21H34N4O5.C17H28N4O3.C4H7BrO2/c1-6-29-18(26)13-22-16-11-12-17(28-5)25-19(16)23-14-7-9-15(10-8-14)24-20(27)30-21(2,3)4;1-17(2,3)24-16(22)20-12-7-5-11(6-8-12)19-15-13(18)9-10-14(21-15)23-4;1-2-7-4(6)3-5/h11-12,14-15,22H,6-10,13H2,1-5H3,(H,23,25)(H,24,27);9-12H,5-8,18H2,1-4H3,(H,19,21)(H,20,22);2-3H2,1H3
InChIKeyQSKOPTDUWNPZFK-UHFFFAOYSA-N
XLogP7.18
TPSA235.61 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500925.96
LogP ≤ 57.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-[(3-amino-6-methoxy-2-pyridinyl)amino]cyclohexyl]carbamate;ethyl 2-bromoacetate;ethyl 2-[[6-methoxy-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-pyridinyl]amino]acetate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[[3-[(2-ethoxy-2-oxoethyl)amino]-6-methoxy-2-pyridinyl]amino]piperidine-1-carboxylate;tert-butyl 4-[6-(hydroxymethyl)-3-oxopyrido[2,3-b]pyrazin-4-yl]piperidine-1-carboxylate
CID 158598790
ethyl 2-[[2-(2,2-dimethoxyethylamino)-6-methoxy-3-pyridinyl]amino]acetate
CID 68811995
2-N-cyclohexyl-6-methoxypyridine-2,3-diamine
CID 115320270
ethyl 3-[(3-amino-6-methoxy-2-pyridinyl)amino]propanoate
CID 113286520
tert-butyl 4-[(3-amino-6-propan-2-yloxy-2-pyridinyl)amino]piperidine-1-carboxylate
CID 163381732
tert-butyl N-[4-(4-bromo-2-ethylanilino)cyclohexyl]carbamate
CID 113259602
tert-butyl N-(2-methoxy-5,6,7,8-tetrahydroquinolin-6-yl)carbamate
CID 46941969
ethyl 2-[(2S)-1-[(4-methoxyphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-2-yl]acetate
CID 70954306
tert-butyl N-[4-[(5-amino-2-chloro-4-pyridinyl)amino]cyclohexyl]carbamate
CID 163220169
ethyl (3S)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]butanoate
CID 169159887
tert-butyl N-[4-(3-bromo-2-methylanilino)cyclohexyl]carbamate
CID 107629945
tert-butyl N-[4-[(4-methyl-3-pyridinyl)amino]cyclohexyl]carbamate
CID 103715526

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(3-amino-6-methoxy-2-pyridinyl)amino]cyclohexyl]carbamate;ethyl 2-bromoacetate;ethyl 2-[[6-methoxy-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-pyridinyl]amino]acetate?
The IUPAC name of tert-butyl N-[4-[(3-amino-6-methoxy-2-pyridinyl)amino]cyclohexyl]carbamate;ethyl 2-bromoacetate;ethyl 2-[[6-methoxy-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-pyridinyl]amino]acetate (CID 160506067) is tert-butyl N-[4-[(3-amino-6-methoxy-2-pyridinyl)amino]cyclohexyl]carbamate;ethyl 2-bromoacetate;ethyl 2-[[6-methoxy-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-pyridinyl]amino]acetate.
What is the SMILES notation for tert-butyl N-[4-[(3-amino-6-methoxy-2-pyridinyl)amino]cyclohexyl]carbamate;ethyl 2-bromoacetate;ethyl 2-[[6-methoxy-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-pyridinyl]amino]acetate?
The canonical SMILES for tert-butyl N-[4-[(3-amino-6-methoxy-2-pyridinyl)amino]cyclohexyl]carbamate;ethyl 2-bromoacetate;ethyl 2-[[6-methoxy-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-pyridinyl]amino]acetate is CCOC(=O)CBr.CCOC(=O)CNc1ccc(OC)nc1NC1CCC(NC(=O)OC(C)(C)C)CC1.COc1ccc(N)c(NC2CCC(NC(=O)OC(C)(C)C)CC2)n1.
What is the InChIKey of tert-butyl N-[4-[(3-amino-6-methoxy-2-pyridinyl)amino]cyclohexyl]carbamate;ethyl 2-bromoacetate;ethyl 2-[[6-methoxy-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-pyridinyl]amino]acetate?
The InChIKey is QSKOPTDUWNPZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O5.C17H28N4O3.C4H7BrO2/c1-6-29-18(26)13-22-16-11-12-17(28-5)25-19(16)23-14-7-9-15(10-8-14)24-20(27)30-21(2,3)4;1-17(2,3)24-16(22)20-12-7-5-11(6-8-12)19-15-13(18)9-10-14(21-15)23-4;1-2-7-4(6)3-5/h11-12,14-15,22H,6-10,13H2,1-5H3,(H,23,25)(H,24,27);9-12H,5-8,18H2,1-4H3,(H,19,21)(H,20,22);2-3H2,1H3.
What are the key properties of tert-butyl N-[4-[(3-amino-6-methoxy-2-pyridinyl)amino]cyclohexyl]carbamate;ethyl 2-bromoacetate;ethyl 2-[[6-methoxy-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-pyridinyl]amino]acetate?
tert-butyl N-[4-[(3-amino-6-methoxy-2-pyridinyl)amino]cyclohexyl]carbamate;ethyl 2-bromoacetate;ethyl 2-[[6-methoxy-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-pyridinyl]amino]acetate has a molecular weight of 925.96 g/mol, XLogP of 7.18, 14 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(3-amino-6-methoxy-2-pyridinyl)amino]cyclohexyl]carbamate;ethyl 2-bromoacetate;ethyl 2-[[6-methoxy-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-pyridinyl]amino]acetate is sourced from PubChem (CID 160506067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).