1-aminocyclohexane-1-carboxylic acid;bis((1-aminocyclohexyl)methanol);tert-butyl N-[3-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]prop-2-ynyl]carbamate;tert-butyl N-[[2-chloro-7-(1-formylcyclohexyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;bis(tert-butyl N-prop-2-ynylcarbamate);1-[(2-chloro-5-iodopyrimidin-4-yl)amino]cyclohexane-1-carbaldehyde;[1-[(2-chloro-5-iodopyrimidin-4-yl)amino]cyclohexyl]methanol;2,4-dichloro-5-iodopyrimidine;prop-2-yn-1-amine

C114H171Cl6I3N22O21 — CID 157319446

IUPAC1-aminocyclohexane-1-carboxylic acid;bis((1-aminocyclohexyl)methanol);tert-butyl N-[3-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]prop-2-ynyl]carbamate;tert-butyl N-[[2-chloro-7-(1-formylcyclohexyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;bis(tert-butyl N-prop-2-ynylcarbamate);1-[(2-chloro-5-iodopyrimidin-4-yl)amino]cyclohexane-1-carbaldehyde;[1-[(2-chloro-5-iodopyrimidin-4-yl)amino]cyclohexyl]methanol;2,4-dichloro-5-iodopyrimidine;prop-2-yn-1-amine
SMILESC#CCN.C#CCNC(=O)OC(C)(C)C.C#CCNC(=O)OC(C)(C)C.CC(C)(C)OC(=O)NCC#Cc1cnc(Cl)nc1NC1(C=O)CCCCC1.CC(C)(C)OC(=O)NCc1cc2cnc(Cl)nc2n1C1(C=O)CCCCC1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.Clc1ncc(I)c(Cl)n1.NC1(C(=O)O)CCCCC1.NC1(CO)CCCCC1.NC1(CO)CCCCC1.O=CC1(Nc2nc(Cl)ncc2I)CCCCC1.OCC1(Nc2nc(Cl)ncc2I)CCCCC1
InChIInChI=1S/2C19H25ClN4O3.C11H15ClIN3O.C11H13ClIN3O.C10H18O5.2C8H13NO2.C7H13NO2.2C7H15NO.C4HCl2IN2.C3H5N/c1-18(2,3)27-17(26)22-11-14-9-13-10-21-16(20)23-15(13)24(14)19(12-25)7-5-4-6-8-19;1-18(2,3)27-17(26)21-11-7-8-14-12-22-16(20)23-15(14)24-19(13-25)9-5-4-6-10-19;2*12-10-14-6-8(13)9(15-10)16-11(7-17)4-2-1-3-5-11;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;2*1-5-6-9-7(10)11-8(2,3)4;8-7(6(9)10)4-2-1-3-5-7;2*8-7(6-9)4-2-1-3-5-7;5-3-2(7)1-8-4(6)9-3;1-2-3-4/h9-10,12H,4-8,11H2,1-3H3,(H,22,26);12-13H,4-6,9-11H2,1-3H3,(H,21,26)(H,22,23,24);6,17H,1-5,7H2,(H,14,15,16);6-7H,1-5H2,(H,14,15,16);1-6H3;2*1H,6H2,2-4H3,(H,9,10);1-5,8H2,(H,9,10);2*9H,1-6,8H2;1H;1H,3-4H2
InChIKeyBDZJEPFFKRVSGT-UHFFFAOYSA-N
MW2779.18 g/mol
LogP22.32
Rot. Bonds19

About 1-aminocyclohexane-1-carboxylic acid;bis((1-aminocyclohexyl)methanol);tert-butyl N-[3-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]prop-2-ynyl]carbamate;tert-butyl N-[[2-chloro-7-(1-formylcyclohexyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;bis(tert-butyl N-prop-2-ynylcarbamate);1-[(2-chloro-5-iodopyrimidin-4-yl)amino]cyclohexane-1-carbaldehyde;[1-[(2-chloro-5-iodopyrimidin-4-yl)amino]cyclohexyl]methanol;2,4-dichloro-5-iodopyrimidine;prop-2-yn-1-amine

1-aminocyclohexane-1-carboxylic acid;bis((1-aminocyclohexyl)methanol);tert-butyl N-[3-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]prop-2-ynyl]carbamate;tert-butyl N-[[2-chloro-7-(1-formylcyclohexyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;bis(tert-butyl N-prop-2-ynylcarbamate);1-[(2-chloro-5-iodopyrimidin-4-yl)amino]cyclohexane-1-carbaldehyde;[1-[(2-chloro-5-iodopyrimidin-4-yl)amino]cyclohexyl]methanol;2,4-dichloro-5-iodopyrimidine;prop-2-yn-1-amine (PubChem CID 157319446) has the molecular formula C114H171Cl6I3N22O21 and a molecular weight of 2779.18 g/mol. Its IUPAC name is 1-aminocyclohexane-1-carboxylic acid;bis((1-aminocyclohexyl)methanol);tert-butyl N-[3-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]prop-2-ynyl]carbamate;tert-butyl N-[[2-chloro-7-(1-formylcyclohexyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;bis(tert-butyl N-prop-2-ynylcarbamate);1-[(2-chloro-5-iodopyrimidin-4-yl)amino]cyclohexane-1-carbaldehyde;[1-[(2-chloro-5-iodopyrimidin-4-yl)amino]cyclohexyl]methanol;2,4-dichloro-5-iodopyrimidine;prop-2-yn-1-amine.

Molecular Properties

Compound Name1-aminocyclohexane-1-carboxylic acid;bis((1-aminocyclohexyl)methanol);tert-butyl N-[3-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]prop-2-ynyl]carbamate;tert-butyl N-[[2-chloro-7-(1-formylcyclohexyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;bis(tert-butyl N-prop-2-ynylcarbamate);1-[(2-chloro-5-iodopyrimidin-4-yl)amino]cyclohexane-1-carbaldehyde;[1-[(2-chloro-5-iodopyrimidin-4-yl)amino]cyclohexyl]methanol;2,4-dichloro-5-iodopyrimidine;prop-2-yn-1-amine
PubChem CID157319446
Molecular FormulaC114H171Cl6I3N22O21
Molecular Weight2779.18 g/mol
Exact Mass2774.83
IUPAC Name1-aminocyclohexane-1-carboxylic acid;bis((1-aminocyclohexyl)methanol);tert-butyl N-[3-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]prop-2-ynyl]carbamate;tert-butyl N-[[2-chloro-7-(1-formylcyclohexyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;bis(tert-butyl N-prop-2-ynylcarbamate);1-[(2-chloro-5-iodopyrimidin-4-yl)amino]cyclohexane-1-carbaldehyde;[1-[(2-chloro-5-iodopyrimidin-4-yl)amino]cyclohexyl]methanol;2,4-dichloro-5-iodopyrimidine;prop-2-yn-1-amine
SMILESC#CCN.C#CCNC(=O)OC(C)(C)C.C#CCNC(=O)OC(C)(C)C.CC(C)(C)OC(=O)NCC#Cc1cnc(Cl)nc1NC1(C=O)CCCCC1.CC(C)(C)OC(=O)NCc1cc2cnc(Cl)nc2n1C1(C=O)CCCCC1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.Clc1ncc(I)c(Cl)n1.NC1(C(=O)O)CCCCC1.NC1(CO)CCCCC1.NC1(CO)CCCCC1.O=CC1(Nc2nc(Cl)ncc2I)CCCCC1.OCC1(Nc2nc(Cl)ncc2I)CCCCC1
InChIInChI=1S/2C19H25ClN4O3.C11H15ClIN3O.C11H13ClIN3O.C10H18O5.2C8H13NO2.C7H13NO2.2C7H15NO.C4HCl2IN2.C3H5N/c1-18(2,3)27-17(26)22-11-14-9-13-10-21-16(20)23-15(13)24(14)19(12-25)7-5-4-6-8-19;1-18(2,3)27-17(26)21-11-7-8-14-12-22-16(20)23-15(14)24-19(13-25)9-5-4-6-10-19;2*12-10-14-6-8(13)9(15-10)16-11(7-17)4-2-1-3-5-11;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;2*1-5-6-9-7(10)11-8(2,3)4;8-7(6(9)10)4-2-1-3-5-7;2*8-7(6-9)4-2-1-3-5-7;5-3-2(7)1-8-4(6)9-3;1-2-3-4/h9-10,12H,4-8,11H2,1-3H3,(H,22,26);12-13H,4-6,9-11H2,1-3H3,(H,21,26)(H,22,23,24);6,17H,1-5,7H2,(H,14,15,16);6-7H,1-5H2,(H,14,15,16);1-6H3;2*1H,6H2,2-4H3,(H,9,10);1-5,8H2,(H,9,10);2*9H,1-6,8H2;1H;1H,3-4H2
InChIKeyBDZJEPFFKRVSGT-UHFFFAOYSA-N
XLogP22.32
TPSA638.35 Ų
H-Bond Donors15
H-Bond Acceptors38
Rotatable Bonds19
Heavy Atoms166
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002779.18
LogP ≤ 522.32
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-aminocyclohexane-1-carboxylic acid;bis((1-aminocyclohexyl)methanol);tert-butyl N-[3-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]prop-2-ynyl]carbamate;tert-butyl N-[[2-chloro-7-(1-formylcyclohexyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;bis(tert-butyl N-prop-2-ynylcarbamate);1-[(2-chloro-5-iodopyrimidin-4-yl)amino]cyclohexane-1-carbaldehyde;[1-[(2-chloro-5-iodopyrimidin-4-yl)amino]cyclohexyl]methanol;2,4-dichloro-5-iodopyrimidine;prop-2-yn-1-amine with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[3-[2-chloro-4-[[1-(hydroxymethyl)cyclohexyl]amino]pyrimidin-5-yl]prop-2-ynyl]carbamate
CID 162360184
1-[[2-chloro-5-(2-trimethylsilylethynyl)pyrimidin-4-yl]amino]cyclohexane-1-carbaldehyde
CID 165172623
tert-butyl N-[[1-[(5-bromo-2-chloropyrimidin-4-yl)amino]cyclopentyl]methyl]carbamate
CID 86695607
4-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]but-3-yn-2-ylcarbamic acid
CID 155169313
[1-[(2-chloro-5-iodopyrimidin-4-yl)amino]cyclohexyl]methylcarbamic acid
CID 138556745
methyl 3-[2-chloro-4-[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]amino]pyrimidin-5-yl]-2-oxopropanoate
CID 159885186
tert-butyl N-[[1-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]carbamate
CID 141342582
N-[[1-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]cyclohexyl]methyl]-3,3-dimethylbutanamide
CID 137457172
tert-butyl N-[2-(2-chloro-6-formylpyrrolo[2,3-d]pyrimidin-7-yl)ethyl]carbamate
CID 86695605
tert-butyl N-[(E)-2-[(2-chloroquinazolin-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate
CID 146492877
[1-[(2-chloro-5-nitropyrimidin-4-yl)amino]cyclopentyl]methanol
CID 114043278
tert-butyl N-[2-[2-chloro-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]carbamate
CID 87428127

Frequently Asked Questions

What is the IUPAC name of 1-aminocyclohexane-1-carboxylic acid;bis((1-aminocyclohexyl)methanol);tert-butyl N-[3-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]prop-2-ynyl]carbamate;tert-butyl N-[[2-chloro-7-(1-formylcyclohexyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;bis(tert-butyl N-prop-2-ynylcarbamate);1-[(2-chloro-5-iodopyrimidin-4-yl)amino]cyclohexane-1-carbaldehyde;[1-[(2-chloro-5-iodopyrimidin-4-yl)amino]cyclohexyl]methanol;2,4-dichloro-5-iodopyrimidine;prop-2-yn-1-amine?
The IUPAC name of 1-aminocyclohexane-1-carboxylic acid;bis((1-aminocyclohexyl)methanol);tert-butyl N-[3-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]prop-2-ynyl]carbamate;tert-butyl N-[[2-chloro-7-(1-formylcyclohexyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;bis(tert-butyl N-prop-2-ynylcarbamate);1-[(2-chloro-5-iodopyrimidin-4-yl)amino]cyclohexane-1-carbaldehyde;[1-[(2-chloro-5-iodopyrimidin-4-yl)amino]cyclohexyl]methanol;2,4-dichloro-5-iodopyrimidine;prop-2-yn-1-amine (CID 157319446) is 1-aminocyclohexane-1-carboxylic acid;bis((1-aminocyclohexyl)methanol);tert-butyl N-[3-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]prop-2-ynyl]carbamate;tert-butyl N-[[2-chloro-7-(1-formylcyclohexyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;bis(tert-butyl N-prop-2-ynylcarbamate);1-[(2-chloro-5-iodopyrimidin-4-yl)amino]cyclohexane-1-carbaldehyde;[1-[(2-chloro-5-iodopyrimidin-4-yl)amino]cyclohexyl]methanol;2,4-dichloro-5-iodopyrimidine;prop-2-yn-1-amine.
What is the SMILES notation for 1-aminocyclohexane-1-carboxylic acid;bis((1-aminocyclohexyl)methanol);tert-butyl N-[3-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]prop-2-ynyl]carbamate;tert-butyl N-[[2-chloro-7-(1-formylcyclohexyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;bis(tert-butyl N-prop-2-ynylcarbamate);1-[(2-chloro-5-iodopyrimidin-4-yl)amino]cyclohexane-1-carbaldehyde;[1-[(2-chloro-5-iodopyrimidin-4-yl)amino]cyclohexyl]methanol;2,4-dichloro-5-iodopyrimidine;prop-2-yn-1-amine?
The canonical SMILES for 1-aminocyclohexane-1-carboxylic acid;bis((1-aminocyclohexyl)methanol);tert-butyl N-[3-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]prop-2-ynyl]carbamate;tert-butyl N-[[2-chloro-7-(1-formylcyclohexyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;bis(tert-butyl N-prop-2-ynylcarbamate);1-[(2-chloro-5-iodopyrimidin-4-yl)amino]cyclohexane-1-carbaldehyde;[1-[(2-chloro-5-iodopyrimidin-4-yl)amino]cyclohexyl]methanol;2,4-dichloro-5-iodopyrimidine;prop-2-yn-1-amine is C#CCN.C#CCNC(=O)OC(C)(C)C.C#CCNC(=O)OC(C)(C)C.CC(C)(C)OC(=O)NCC#Cc1cnc(Cl)nc1NC1(C=O)CCCCC1.CC(C)(C)OC(=O)NCc1cc2cnc(Cl)nc2n1C1(C=O)CCCCC1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.Clc1ncc(I)c(Cl)n1.NC1(C(=O)O)CCCCC1.NC1(CO)CCCCC1.NC1(CO)CCCCC1.O=CC1(Nc2nc(Cl)ncc2I)CCCCC1.OCC1(Nc2nc(Cl)ncc2I)CCCCC1.
What is the InChIKey of 1-aminocyclohexane-1-carboxylic acid;bis((1-aminocyclohexyl)methanol);tert-butyl N-[3-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]prop-2-ynyl]carbamate;tert-butyl N-[[2-chloro-7-(1-formylcyclohexyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;bis(tert-butyl N-prop-2-ynylcarbamate);1-[(2-chloro-5-iodopyrimidin-4-yl)amino]cyclohexane-1-carbaldehyde;[1-[(2-chloro-5-iodopyrimidin-4-yl)amino]cyclohexyl]methanol;2,4-dichloro-5-iodopyrimidine;prop-2-yn-1-amine?
The InChIKey is BDZJEPFFKRVSGT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H25ClN4O3.C11H15ClIN3O.C11H13ClIN3O.C10H18O5.2C8H13NO2.C7H13NO2.2C7H15NO.C4HCl2IN2.C3H5N/c1-18(2,3)27-17(26)22-11-14-9-13-10-21-16(20)23-15(13)24(14)19(12-25)7-5-4-6-8-19;1-18(2,3)27-17(26)21-11-7-8-14-12-22-16(20)23-15(14)24-19(13-25)9-5-4-6-10-19;2*12-10-14-6-8(13)9(15-10)16-11(7-17)4-2-1-3-5-11;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;2*1-5-6-9-7(10)11-8(2,3)4;8-7(6(9)10)4-2-1-3-5-7;2*8-7(6-9)4-2-1-3-5-7;5-3-2(7)1-8-4(6)9-3;1-2-3-4/h9-10,12H,4-8,11H2,1-3H3,(H,22,26);12-13H,4-6,9-11H2,1-3H3,(H,21,26)(H,22,23,24);6,17H,1-5,7H2,(H,14,15,16);6-7H,1-5H2,(H,14,15,16);1-6H3;2*1H,6H2,2-4H3,(H,9,10);1-5,8H2,(H,9,10);2*9H,1-6,8H2;1H;1H,3-4H2.
What are the key properties of 1-aminocyclohexane-1-carboxylic acid;bis((1-aminocyclohexyl)methanol);tert-butyl N-[3-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]prop-2-ynyl]carbamate;tert-butyl N-[[2-chloro-7-(1-formylcyclohexyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;bis(tert-butyl N-prop-2-ynylcarbamate);1-[(2-chloro-5-iodopyrimidin-4-yl)amino]cyclohexane-1-carbaldehyde;[1-[(2-chloro-5-iodopyrimidin-4-yl)amino]cyclohexyl]methanol;2,4-dichloro-5-iodopyrimidine;prop-2-yn-1-amine?
1-aminocyclohexane-1-carboxylic acid;bis((1-aminocyclohexyl)methanol);tert-butyl N-[3-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]prop-2-ynyl]carbamate;tert-butyl N-[[2-chloro-7-(1-formylcyclohexyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;bis(tert-butyl N-prop-2-ynylcarbamate);1-[(2-chloro-5-iodopyrimidin-4-yl)amino]cyclohexane-1-carbaldehyde;[1-[(2-chloro-5-iodopyrimidin-4-yl)amino]cyclohexyl]methanol;2,4-dichloro-5-iodopyrimidine;prop-2-yn-1-amine has a molecular weight of 2779.18 g/mol, XLogP of 22.32, 19 rotatable bonds, 15 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminocyclohexane-1-carboxylic acid;bis((1-aminocyclohexyl)methanol);tert-butyl N-[3-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]prop-2-ynyl]carbamate;tert-butyl N-[[2-chloro-7-(1-formylcyclohexyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;bis(tert-butyl N-prop-2-ynylcarbamate);1-[(2-chloro-5-iodopyrimidin-4-yl)amino]cyclohexane-1-carbaldehyde;[1-[(2-chloro-5-iodopyrimidin-4-yl)amino]cyclohexyl]methanol;2,4-dichloro-5-iodopyrimidine;prop-2-yn-1-amine is sourced from PubChem (CID 157319446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).