acetic acid;tert-butyl N-[2-(2-amino-4-chloroanilino)-2-oxoethyl]carbamate;tert-butyl N-[2-(2-amino-5-chloroanilino)-2-oxoethyl]carbamate;tert-butyl N-[(5-chloro-3H-indol-2-yl)methyl]carbamate;4-chlorobenzene-1,2-diamine;2-chloro-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)purin-6-amine;(5-chloro-3H-indol-2-yl)methanamine;2,6-dichloro-9-(3-fluorophenyl)purine;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;piperidine;hydrochloride

C99H115Cl10F2N25O14 — CID 157342430

IUPACacetic acid;tert-butyl N-[2-(2-amino-4-chloroanilino)-2-oxoethyl]carbamate;tert-butyl N-[2-(2-amino-5-chloroanilino)-2-oxoethyl]carbamate;tert-butyl N-[(5-chloro-3H-indol-2-yl)methyl]carbamate;4-chlorobenzene-1,2-diamine;2-chloro-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)purin-6-amine;(5-chloro-3H-indol-2-yl)methanamine;2,6-dichloro-9-(3-fluorophenyl)purine;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;piperidine;hydrochloride
SMILESC1CCNCC1.CC(=O)O.CC(C)(C)OC(=O)NCC(=O)Nc1cc(Cl)ccc1N.CC(C)(C)OC(=O)NCC(=O)Nc1ccc(Cl)cc1N.CC(C)(C)OC(=O)NCC(=O)O.CC(C)(C)OC(=O)NCC1=Nc2ccc(Cl)cc2C1.Cl.Fc1cccc(-n2cnc3c(Cl)nc(Cl)nc32)c1.Fc1cccc(-n2cnc3c(NCc4nc5ccc(Cl)cc5[nH]4)nc(Cl)nc32)c1.NCC1=Nc2ccc(Cl)cc2C1.Nc1ccc(Cl)cc1N
InChIInChI=1S/C19H12Cl2FN7.C14H17ClN2O2.2C13H18ClN3O3.C11H5Cl2FN4.C9H9ClN2.C7H13NO4.C6H7ClN2.C5H11N.C2H4O2.ClH/c20-10-4-5-13-14(6-10)26-15(25-13)8-23-17-16-18(28-19(21)27-17)29(9-24-16)12-3-1-2-11(22)7-12;1-14(2,3)19-13(18)16-8-11-7-9-6-10(15)4-5-12(9)17-11;1-13(2,3)20-12(19)16-7-11(18)17-10-5-4-8(14)6-9(10)15;1-13(2,3)20-12(19)16-7-11(18)17-10-6-8(14)4-5-9(10)15;12-9-8-10(17-11(13)16-9)18(5-15-8)7-3-1-2-6(14)4-7;10-7-1-2-9-6(3-7)4-8(5-11)12-9;1-7(2,3)12-6(11)8-4-5(9)10;7-4-1-2-5(8)6(9)3-4;1-2-4-6-5-3-1;1-2(3)4;/h1-7,9H,8H2,(H,25,26)(H,23,27,28);4-6H,7-8H2,1-3H3,(H,16,18);2*4-6H,7,15H2,1-3H3,(H,16,19)(H,17,18);1-5H;1-3H,4-5,11H2;4H2,1-3H3,(H,8,11)(H,9,10);1-3H,8-9H2;6H,1-5H2;1H3,(H,3,4);1H
InChIKeyCJGUQJCPKORGKO-UHFFFAOYSA-N
MW2271.70 g/mol
LogP21.58
Rot. Bonds16

About acetic acid;tert-butyl N-[2-(2-amino-4-chloroanilino)-2-oxoethyl]carbamate;tert-butyl N-[2-(2-amino-5-chloroanilino)-2-oxoethyl]carbamate;tert-butyl N-[(5-chloro-3H-indol-2-yl)methyl]carbamate;4-chlorobenzene-1,2-diamine;2-chloro-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)purin-6-amine;(5-chloro-3H-indol-2-yl)methanamine;2,6-dichloro-9-(3-fluorophenyl)purine;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;piperidine;hydrochloride

acetic acid;tert-butyl N-[2-(2-amino-4-chloroanilino)-2-oxoethyl]carbamate;tert-butyl N-[2-(2-amino-5-chloroanilino)-2-oxoethyl]carbamate;tert-butyl N-[(5-chloro-3H-indol-2-yl)methyl]carbamate;4-chlorobenzene-1,2-diamine;2-chloro-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)purin-6-amine;(5-chloro-3H-indol-2-yl)methanamine;2,6-dichloro-9-(3-fluorophenyl)purine;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;piperidine;hydrochloride (PubChem CID 157342430) has the molecular formula C99H115Cl10F2N25O14 and a molecular weight of 2271.70 g/mol. Its IUPAC name is acetic acid;tert-butyl N-[2-(2-amino-4-chloroanilino)-2-oxoethyl]carbamate;tert-butyl N-[2-(2-amino-5-chloroanilino)-2-oxoethyl]carbamate;tert-butyl N-[(5-chloro-3H-indol-2-yl)methyl]carbamate;4-chlorobenzene-1,2-diamine;2-chloro-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)purin-6-amine;(5-chloro-3H-indol-2-yl)methanamine;2,6-dichloro-9-(3-fluorophenyl)purine;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;piperidine;hydrochloride.

Molecular Properties

Compound Nameacetic acid;tert-butyl N-[2-(2-amino-4-chloroanilino)-2-oxoethyl]carbamate;tert-butyl N-[2-(2-amino-5-chloroanilino)-2-oxoethyl]carbamate;tert-butyl N-[(5-chloro-3H-indol-2-yl)methyl]carbamate;4-chlorobenzene-1,2-diamine;2-chloro-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)purin-6-amine;(5-chloro-3H-indol-2-yl)methanamine;2,6-dichloro-9-(3-fluorophenyl)purine;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;piperidine;hydrochloride
PubChem CID157342430
Molecular FormulaC99H115Cl10F2N25O14
Molecular Weight2271.70 g/mol
Exact Mass2265.59
IUPAC Nameacetic acid;tert-butyl N-[2-(2-amino-4-chloroanilino)-2-oxoethyl]carbamate;tert-butyl N-[2-(2-amino-5-chloroanilino)-2-oxoethyl]carbamate;tert-butyl N-[(5-chloro-3H-indol-2-yl)methyl]carbamate;4-chlorobenzene-1,2-diamine;2-chloro-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)purin-6-amine;(5-chloro-3H-indol-2-yl)methanamine;2,6-dichloro-9-(3-fluorophenyl)purine;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;piperidine;hydrochloride
SMILESC1CCNCC1.CC(=O)O.CC(C)(C)OC(=O)NCC(=O)Nc1cc(Cl)ccc1N.CC(C)(C)OC(=O)NCC(=O)Nc1ccc(Cl)cc1N.CC(C)(C)OC(=O)NCC(=O)O.CC(C)(C)OC(=O)NCC1=Nc2ccc(Cl)cc2C1.Cl.Fc1cccc(-n2cnc3c(Cl)nc(Cl)nc32)c1.Fc1cccc(-n2cnc3c(NCc4nc5ccc(Cl)cc5[nH]4)nc(Cl)nc32)c1.NCC1=Nc2ccc(Cl)cc2C1.Nc1ccc(Cl)cc1N
InChIInChI=1S/C19H12Cl2FN7.C14H17ClN2O2.2C13H18ClN3O3.C11H5Cl2FN4.C9H9ClN2.C7H13NO4.C6H7ClN2.C5H11N.C2H4O2.ClH/c20-10-4-5-13-14(6-10)26-15(25-13)8-23-17-16-18(28-19(21)27-17)29(9-24-16)12-3-1-2-11(22)7-12;1-14(2,3)19-13(18)16-8-11-7-9-6-10(15)4-5-12(9)17-11;1-13(2,3)20-12(19)16-7-11(18)17-10-5-4-8(14)6-9(10)15;1-13(2,3)20-12(19)16-7-11(18)17-10-6-8(14)4-5-9(10)15;12-9-8-10(17-11(13)16-9)18(5-15-8)7-3-1-2-6(14)4-7;10-7-1-2-9-6(3-7)4-8(5-11)12-9;1-7(2,3)12-6(11)8-4-5(9)10;7-4-1-2-5(8)6(9)3-4;1-2-4-6-5-3-1;1-2(3)4;/h1-7,9H,8H2,(H,25,26)(H,23,27,28);4-6H,7-8H2,1-3H3,(H,16,18);2*4-6H,7,15H2,1-3H3,(H,16,19)(H,17,18);1-5H;1-3H,4-5,11H2;4H2,1-3H3,(H,8,11)(H,9,10);1-3H,8-9H2;6H,1-5H2;1H3,(H,3,4);1H
InChIKeyCJGUQJCPKORGKO-UHFFFAOYSA-N
XLogP21.58
TPSA580.88 Ų
H-Bond Donors16
H-Bond Acceptors30
Rotatable Bonds16
Heavy Atoms150
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002271.70
LogP ≤ 521.58
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze acetic acid;tert-butyl N-[2-(2-amino-4-chloroanilino)-2-oxoethyl]carbamate;tert-butyl N-[2-(2-amino-5-chloroanilino)-2-oxoethyl]carbamate;tert-butyl N-[(5-chloro-3H-indol-2-yl)methyl]carbamate;4-chlorobenzene-1,2-diamine;2-chloro-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)purin-6-amine;(5-chloro-3H-indol-2-yl)methanamine;2,6-dichloro-9-(3-fluorophenyl)purine;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;piperidine;hydrochloride with MolForge

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Related Compounds

2-[6-anilino-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[6-[benzyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;tert-butyl 2-amino-6-chloropurine-9-carboxylate;tert-butyl N-(6-chloro-7H-purin-2-yl)carbamate;2-[2-(pentylamino)-6-(propan-2-ylamino)purin-9-yl]acetic acid
CID 157468140
acetic acid;tert-butyl N-[2-(2-amino-3,4-difluoroanilino)-2-oxoethyl]carbamate;tert-butyl N-[2-(6-amino-2,3-difluoroanilino)-2-oxoethyl]carbamate;tert-butyl N-[(4,5-difluoro-3H-indol-2-yl)methyl]carbamate;2-chloro-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)purin-6-amine;2,6-dichloro-9-(3-fluorophenyl)purine;3,4-difluorobenzene-1,2-diamine;(4,5-difluoro-3H-indol-2-yl)methanamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;morpholine;hydrochloride
CID 159474512
tert-butyl 2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 6-[2-(3,5-dichloroanilino)acetyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl pyrrolo[2,3-c]pyridine-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;2-(3,5-dichloroanilino)acetic acid;2-(3,5-dichloroanilino)-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]ethanone;1H-pyrrolo[2,3-c]pyridine
CID 160091199
tert-butyl (2R)-2-[(E)-2-(3-chlorophenyl)ethenyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[(3-fluoroanilino)methyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[(3-fluoro-N-methylanilino)methyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-formylpyrrolidine-1-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;6-[(2R)-2-[(E)-2-(3-chlorophenyl)ethenyl]pyrrolidin-1-yl]-7H-purine;3-fluoro-N-methyl-N-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methyl]aniline;6-[(2S)-2-[2-(3-fluorophenyl)ethyl]pyrrolidin-1-yl]-7H-purine
CID 161341999
(NE)-N-[1-[2-(3-aminopropylimino)-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl]-2-(3-chloro-4-fluorophenyl)ethylidene]hydroxylamine;3-[2-(3-aminopropylimino)-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one;tert-butyl N-(3-aminopropyl)carbamate;4-(3-chloro-4-fluorophenyl)-3-[2-chloro-3-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]-1,2,4-oxadiazol-5-one;N-[3-[[4-[(E)-C-[(3-chloro-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-ylidene]amino]propyl]acetamide
CID 172942739

Frequently Asked Questions

What is the IUPAC name of acetic acid;tert-butyl N-[2-(2-amino-4-chloroanilino)-2-oxoethyl]carbamate;tert-butyl N-[2-(2-amino-5-chloroanilino)-2-oxoethyl]carbamate;tert-butyl N-[(5-chloro-3H-indol-2-yl)methyl]carbamate;4-chlorobenzene-1,2-diamine;2-chloro-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)purin-6-amine;(5-chloro-3H-indol-2-yl)methanamine;2,6-dichloro-9-(3-fluorophenyl)purine;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;piperidine;hydrochloride?
The IUPAC name of acetic acid;tert-butyl N-[2-(2-amino-4-chloroanilino)-2-oxoethyl]carbamate;tert-butyl N-[2-(2-amino-5-chloroanilino)-2-oxoethyl]carbamate;tert-butyl N-[(5-chloro-3H-indol-2-yl)methyl]carbamate;4-chlorobenzene-1,2-diamine;2-chloro-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)purin-6-amine;(5-chloro-3H-indol-2-yl)methanamine;2,6-dichloro-9-(3-fluorophenyl)purine;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;piperidine;hydrochloride (CID 157342430) is acetic acid;tert-butyl N-[2-(2-amino-4-chloroanilino)-2-oxoethyl]carbamate;tert-butyl N-[2-(2-amino-5-chloroanilino)-2-oxoethyl]carbamate;tert-butyl N-[(5-chloro-3H-indol-2-yl)methyl]carbamate;4-chlorobenzene-1,2-diamine;2-chloro-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)purin-6-amine;(5-chloro-3H-indol-2-yl)methanamine;2,6-dichloro-9-(3-fluorophenyl)purine;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;piperidine;hydrochloride.
What is the SMILES notation for acetic acid;tert-butyl N-[2-(2-amino-4-chloroanilino)-2-oxoethyl]carbamate;tert-butyl N-[2-(2-amino-5-chloroanilino)-2-oxoethyl]carbamate;tert-butyl N-[(5-chloro-3H-indol-2-yl)methyl]carbamate;4-chlorobenzene-1,2-diamine;2-chloro-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)purin-6-amine;(5-chloro-3H-indol-2-yl)methanamine;2,6-dichloro-9-(3-fluorophenyl)purine;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;piperidine;hydrochloride?
The canonical SMILES for acetic acid;tert-butyl N-[2-(2-amino-4-chloroanilino)-2-oxoethyl]carbamate;tert-butyl N-[2-(2-amino-5-chloroanilino)-2-oxoethyl]carbamate;tert-butyl N-[(5-chloro-3H-indol-2-yl)methyl]carbamate;4-chlorobenzene-1,2-diamine;2-chloro-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)purin-6-amine;(5-chloro-3H-indol-2-yl)methanamine;2,6-dichloro-9-(3-fluorophenyl)purine;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;piperidine;hydrochloride is C1CCNCC1.CC(=O)O.CC(C)(C)OC(=O)NCC(=O)Nc1cc(Cl)ccc1N.CC(C)(C)OC(=O)NCC(=O)Nc1ccc(Cl)cc1N.CC(C)(C)OC(=O)NCC(=O)O.CC(C)(C)OC(=O)NCC1=Nc2ccc(Cl)cc2C1.Cl.Fc1cccc(-n2cnc3c(Cl)nc(Cl)nc32)c1.Fc1cccc(-n2cnc3c(NCc4nc5ccc(Cl)cc5[nH]4)nc(Cl)nc32)c1.NCC1=Nc2ccc(Cl)cc2C1.Nc1ccc(Cl)cc1N.
What is the InChIKey of acetic acid;tert-butyl N-[2-(2-amino-4-chloroanilino)-2-oxoethyl]carbamate;tert-butyl N-[2-(2-amino-5-chloroanilino)-2-oxoethyl]carbamate;tert-butyl N-[(5-chloro-3H-indol-2-yl)methyl]carbamate;4-chlorobenzene-1,2-diamine;2-chloro-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)purin-6-amine;(5-chloro-3H-indol-2-yl)methanamine;2,6-dichloro-9-(3-fluorophenyl)purine;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;piperidine;hydrochloride?
The InChIKey is CJGUQJCPKORGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl2FN7.C14H17ClN2O2.2C13H18ClN3O3.C11H5Cl2FN4.C9H9ClN2.C7H13NO4.C6H7ClN2.C5H11N.C2H4O2.ClH/c20-10-4-5-13-14(6-10)26-15(25-13)8-23-17-16-18(28-19(21)27-17)29(9-24-16)12-3-1-2-11(22)7-12;1-14(2,3)19-13(18)16-8-11-7-9-6-10(15)4-5-12(9)17-11;1-13(2,3)20-12(19)16-7-11(18)17-10-5-4-8(14)6-9(10)15;1-13(2,3)20-12(19)16-7-11(18)17-10-6-8(14)4-5-9(10)15;12-9-8-10(17-11(13)16-9)18(5-15-8)7-3-1-2-6(14)4-7;10-7-1-2-9-6(3-7)4-8(5-11)12-9;1-7(2,3)12-6(11)8-4-5(9)10;7-4-1-2-5(8)6(9)3-4;1-2-4-6-5-3-1;1-2(3)4;/h1-7,9H,8H2,(H,25,26)(H,23,27,28);4-6H,7-8H2,1-3H3,(H,16,18);2*4-6H,7,15H2,1-3H3,(H,16,19)(H,17,18);1-5H;1-3H,4-5,11H2;4H2,1-3H3,(H,8,11)(H,9,10);1-3H,8-9H2;6H,1-5H2;1H3,(H,3,4);1H.
What are the key properties of acetic acid;tert-butyl N-[2-(2-amino-4-chloroanilino)-2-oxoethyl]carbamate;tert-butyl N-[2-(2-amino-5-chloroanilino)-2-oxoethyl]carbamate;tert-butyl N-[(5-chloro-3H-indol-2-yl)methyl]carbamate;4-chlorobenzene-1,2-diamine;2-chloro-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)purin-6-amine;(5-chloro-3H-indol-2-yl)methanamine;2,6-dichloro-9-(3-fluorophenyl)purine;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;piperidine;hydrochloride?
acetic acid;tert-butyl N-[2-(2-amino-4-chloroanilino)-2-oxoethyl]carbamate;tert-butyl N-[2-(2-amino-5-chloroanilino)-2-oxoethyl]carbamate;tert-butyl N-[(5-chloro-3H-indol-2-yl)methyl]carbamate;4-chlorobenzene-1,2-diamine;2-chloro-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)purin-6-amine;(5-chloro-3H-indol-2-yl)methanamine;2,6-dichloro-9-(3-fluorophenyl)purine;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;piperidine;hydrochloride has a molecular weight of 2271.70 g/mol, XLogP of 21.58, 16 rotatable bonds, 16 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;tert-butyl N-[2-(2-amino-4-chloroanilino)-2-oxoethyl]carbamate;tert-butyl N-[2-(2-amino-5-chloroanilino)-2-oxoethyl]carbamate;tert-butyl N-[(5-chloro-3H-indol-2-yl)methyl]carbamate;4-chlorobenzene-1,2-diamine;2-chloro-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)purin-6-amine;(5-chloro-3H-indol-2-yl)methanamine;2,6-dichloro-9-(3-fluorophenyl)purine;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;piperidine;hydrochloride is sourced from PubChem (CID 157342430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).