5-bromo-2-nitropyridin-3-amine;5-bromopyridine-3-carboxylic acid;tert-butyl 4-[3-[2-(2-nitro-5-phenyl-3-pyridinyl)acetyl]quinolin-7-yl]piperazine-1-carboxylate;ethyl N-(5-bromo-2-nitro-3-pyridinyl)carbamate;ethyl N-(5-bromo-3-pyridinyl)carbamate;2-nitro-5-phenylpyridin-3-amine;phosphoryl trichloride;7-piperidin-1-ylquinoline-3-carboxylic acid

C84H81Br4Cl3N19O20P — CID 161288100

IUPAC5-bromo-2-nitropyridin-3-amine;5-bromopyridine-3-carboxylic acid;tert-butyl 4-[3-[2-(2-nitro-5-phenyl-3-pyridinyl)acetyl]quinolin-7-yl]piperazine-1-carboxylate;ethyl N-(5-bromo-2-nitro-3-pyridinyl)carbamate;ethyl N-(5-bromo-3-pyridinyl)carbamate;2-nitro-5-phenylpyridin-3-amine;phosphoryl trichloride;7-piperidin-1-ylquinoline-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc3cc(C(=O)Cc4cc(-c5ccccc5)cnc4[N+](=O)[O-])cnc3c2)CC1.CCOC(=O)Nc1cc(Br)cnc1[N+](=O)[O-].CCOC(=O)Nc1cncc(Br)c1.Nc1cc(-c2ccccc2)cnc1[N+](=O)[O-].Nc1cc(Br)cnc1[N+](=O)[O-].O=C(O)c1cnc2cc(N3CCCCC3)ccc2c1.O=C(O)c1cncc(Br)c1.O=P(Cl)(Cl)Cl
InChIInChI=1S/C31H31N5O5.C15H16N2O2.C11H9N3O2.C8H8BrN3O4.C8H9BrN2O2.C6H4BrNO2.C5H4BrN3O2.Cl3OP/c1-31(2,3)41-30(38)35-13-11-34(12-14-35)26-10-9-22-15-25(20-32-27(22)18-26)28(37)17-23-16-24(19-33-29(23)36(39)40)21-7-5-4-6-8-21;18-15(19)12-8-11-4-5-13(9-14(11)16-10-12)17-6-2-1-3-7-17;12-10-6-9(7-13-11(10)14(15)16)8-4-2-1-3-5-8;1-2-16-8(13)11-6-3-5(9)4-10-7(6)12(14)15;1-2-13-8(12)11-7-3-6(9)4-10-5-7;7-5-1-4(6(9)10)2-8-3-5;6-3-1-4(7)5(8-2-3)9(10)11;1-5(2,3)4/h4-10,15-16,18-20H,11-14,17H2,1-3H3;4-5,8-10H,1-3,6-7H2,(H,18,19);1-7H,12H2;3-4H,2H2,1H3,(H,11,13);3-5H,2H2,1H3,(H,11,12);1-3H,(H,9,10);1-2H,7H2;
InChIKeyVFZIIQWGNFIOAB-UHFFFAOYSA-N
MW2133.63 g/mol
LogP21.27
Rot. Bonds17

About 5-bromo-2-nitropyridin-3-amine;5-bromopyridine-3-carboxylic acid;tert-butyl 4-[3-[2-(2-nitro-5-phenyl-3-pyridinyl)acetyl]quinolin-7-yl]piperazine-1-carboxylate;ethyl N-(5-bromo-2-nitro-3-pyridinyl)carbamate;ethyl N-(5-bromo-3-pyridinyl)carbamate;2-nitro-5-phenylpyridin-3-amine;phosphoryl trichloride;7-piperidin-1-ylquinoline-3-carboxylic acid

5-bromo-2-nitropyridin-3-amine;5-bromopyridine-3-carboxylic acid;tert-butyl 4-[3-[2-(2-nitro-5-phenyl-3-pyridinyl)acetyl]quinolin-7-yl]piperazine-1-carboxylate;ethyl N-(5-bromo-2-nitro-3-pyridinyl)carbamate;ethyl N-(5-bromo-3-pyridinyl)carbamate;2-nitro-5-phenylpyridin-3-amine;phosphoryl trichloride;7-piperidin-1-ylquinoline-3-carboxylic acid (PubChem CID 161288100) has the molecular formula C84H81Br4Cl3N19O20P and a molecular weight of 2133.63 g/mol. Its IUPAC name is 5-bromo-2-nitropyridin-3-amine;5-bromopyridine-3-carboxylic acid;tert-butyl 4-[3-[2-(2-nitro-5-phenyl-3-pyridinyl)acetyl]quinolin-7-yl]piperazine-1-carboxylate;ethyl N-(5-bromo-2-nitro-3-pyridinyl)carbamate;ethyl N-(5-bromo-3-pyridinyl)carbamate;2-nitro-5-phenylpyridin-3-amine;phosphoryl trichloride;7-piperidin-1-ylquinoline-3-carboxylic acid.

Molecular Properties

Compound Name5-bromo-2-nitropyridin-3-amine;5-bromopyridine-3-carboxylic acid;tert-butyl 4-[3-[2-(2-nitro-5-phenyl-3-pyridinyl)acetyl]quinolin-7-yl]piperazine-1-carboxylate;ethyl N-(5-bromo-2-nitro-3-pyridinyl)carbamate;ethyl N-(5-bromo-3-pyridinyl)carbamate;2-nitro-5-phenylpyridin-3-amine;phosphoryl trichloride;7-piperidin-1-ylquinoline-3-carboxylic acid
PubChem CID161288100
Molecular FormulaC84H81Br4Cl3N19O20P
Molecular Weight2133.63 g/mol
Exact Mass2127.14
IUPAC Name5-bromo-2-nitropyridin-3-amine;5-bromopyridine-3-carboxylic acid;tert-butyl 4-[3-[2-(2-nitro-5-phenyl-3-pyridinyl)acetyl]quinolin-7-yl]piperazine-1-carboxylate;ethyl N-(5-bromo-2-nitro-3-pyridinyl)carbamate;ethyl N-(5-bromo-3-pyridinyl)carbamate;2-nitro-5-phenylpyridin-3-amine;phosphoryl trichloride;7-piperidin-1-ylquinoline-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc3cc(C(=O)Cc4cc(-c5ccccc5)cnc4[N+](=O)[O-])cnc3c2)CC1.CCOC(=O)Nc1cc(Br)cnc1[N+](=O)[O-].CCOC(=O)Nc1cncc(Br)c1.Nc1cc(-c2ccccc2)cnc1[N+](=O)[O-].Nc1cc(Br)cnc1[N+](=O)[O-].O=C(O)c1cnc2cc(N3CCCCC3)ccc2c1.O=C(O)c1cncc(Br)c1.O=P(Cl)(Cl)Cl
InChIInChI=1S/C31H31N5O5.C15H16N2O2.C11H9N3O2.C8H8BrN3O4.C8H9BrN2O2.C6H4BrNO2.C5H4BrN3O2.Cl3OP/c1-31(2,3)41-30(38)35-13-11-34(12-14-35)26-10-9-22-15-25(20-32-27(22)18-26)28(37)17-23-16-24(19-33-29(23)36(39)40)21-7-5-4-6-8-21;18-15(19)12-8-11-4-5-13(9-14(11)16-10-12)17-6-2-1-3-7-17;12-10-6-9(7-13-11(10)14(15)16)8-4-2-1-3-5-8;1-2-16-8(13)11-6-3-5(9)4-10-7(6)12(14)15;1-2-13-8(12)11-7-3-6(9)4-10-5-7;7-5-1-4(6(9)10)2-8-3-5;6-3-1-4(7)5(8-2-3)9(10)11;1-5(2,3)4/h4-10,15-16,18-20H,11-14,17H2,1-3H3;4-5,8-10H,1-3,6-7H2,(H,18,19);1-7H,12H2;3-4H,2H2,1H3,(H,11,13);3-5H,2H2,1H3,(H,11,12);1-3H,(H,9,10);1-2H,7H2;
InChIKeyVFZIIQWGNFIOAB-UHFFFAOYSA-N
XLogP21.27
TPSA549.14 Ų
H-Bond Donors6
H-Bond Acceptors30
Rotatable Bonds17
Heavy Atoms131
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002133.63
LogP ≤ 521.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

bis(2-(5-amino-2-phenyl-4-pyridinyl)-1-(7-piperazin-1-ylquinolin-3-yl)ethanone);tert-butyl 4-[3-[2-(5-amino-2-phenyl-4-pyridinyl)acetyl]quinolin-7-yl]piperazine-1-carboxylate;tert-butyl 4-[3-[2-(5-nitro-2-phenyl-4-pyridinyl)acetyl]quinolin-7-yl]piperazine-1-carboxylate;2-(5-nitro-2-phenyl-4-pyridinyl)-1-(7-piperazin-1-ylquinolin-3-yl)ethanone;3-(5-phenyl-3H-pyrrolo[2,3-c]pyridin-2-yl)-7-piperazin-1-ylquinoline
CID 157435188
tert-butyl 4-[8-cyclopropyl-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate
CID 159012840
tert-butyl N-[2-[2-oxo-2-(7-piperazin-1-ylquinolin-3-yl)ethyl]-4-thiophen-2-ylphenyl]carbamate
CID 161218316
tert-butyl 4-[4-amino-3-[(2-methoxy-2-oxoethyl)carbamoyl]phenyl]-1,4-diazepane-1-carboxylate;tert-butyl 4-[3-[(2-methoxy-2-oxoethyl)carbamoyl]-4-nitrophenyl]-1,4-diazepane-1-carboxylate
CID 162010902
tert-butyl 4-[6-(5-bromopyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepane-1-carboxylate
CID 67738443
4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(phenylmethoxycarbonylamino)benzoic acid
CID 165498809
tert-butyl 4-(4-amino-3-fluorophenyl)piperazine-1-carboxylate;tert-butyl 4-(3-fluoro-4-nitrophenyl)piperazine-1-carboxylate;2,4-difluoro-1-nitrobenzene
CID 159928481
tert-butyl 4-(3-acetamido-4-nitrophenyl)piperazine-1-carboxylate
CID 166571535
N-(5-methyl-3-nitro-6-phenyl-2-pyridinyl)-7-piperazin-1-ylquinoline-3-carboxamide
CID 126598645
tert-butyl 4-[5-[2-[5-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-2-pyridinyl]piperazine-1-carboxylate
CID 157330574
tert-butyl 4-(3-amino-5-bromo-4-pyridinyl)-1,4-diazepane-1-carboxylate
CID 103518554
2-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 36995546

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-nitropyridin-3-amine;5-bromopyridine-3-carboxylic acid;tert-butyl 4-[3-[2-(2-nitro-5-phenyl-3-pyridinyl)acetyl]quinolin-7-yl]piperazine-1-carboxylate;ethyl N-(5-bromo-2-nitro-3-pyridinyl)carbamate;ethyl N-(5-bromo-3-pyridinyl)carbamate;2-nitro-5-phenylpyridin-3-amine;phosphoryl trichloride;7-piperidin-1-ylquinoline-3-carboxylic acid?
The IUPAC name of 5-bromo-2-nitropyridin-3-amine;5-bromopyridine-3-carboxylic acid;tert-butyl 4-[3-[2-(2-nitro-5-phenyl-3-pyridinyl)acetyl]quinolin-7-yl]piperazine-1-carboxylate;ethyl N-(5-bromo-2-nitro-3-pyridinyl)carbamate;ethyl N-(5-bromo-3-pyridinyl)carbamate;2-nitro-5-phenylpyridin-3-amine;phosphoryl trichloride;7-piperidin-1-ylquinoline-3-carboxylic acid (CID 161288100) is 5-bromo-2-nitropyridin-3-amine;5-bromopyridine-3-carboxylic acid;tert-butyl 4-[3-[2-(2-nitro-5-phenyl-3-pyridinyl)acetyl]quinolin-7-yl]piperazine-1-carboxylate;ethyl N-(5-bromo-2-nitro-3-pyridinyl)carbamate;ethyl N-(5-bromo-3-pyridinyl)carbamate;2-nitro-5-phenylpyridin-3-amine;phosphoryl trichloride;7-piperidin-1-ylquinoline-3-carboxylic acid.
What is the SMILES notation for 5-bromo-2-nitropyridin-3-amine;5-bromopyridine-3-carboxylic acid;tert-butyl 4-[3-[2-(2-nitro-5-phenyl-3-pyridinyl)acetyl]quinolin-7-yl]piperazine-1-carboxylate;ethyl N-(5-bromo-2-nitro-3-pyridinyl)carbamate;ethyl N-(5-bromo-3-pyridinyl)carbamate;2-nitro-5-phenylpyridin-3-amine;phosphoryl trichloride;7-piperidin-1-ylquinoline-3-carboxylic acid?
The canonical SMILES for 5-bromo-2-nitropyridin-3-amine;5-bromopyridine-3-carboxylic acid;tert-butyl 4-[3-[2-(2-nitro-5-phenyl-3-pyridinyl)acetyl]quinolin-7-yl]piperazine-1-carboxylate;ethyl N-(5-bromo-2-nitro-3-pyridinyl)carbamate;ethyl N-(5-bromo-3-pyridinyl)carbamate;2-nitro-5-phenylpyridin-3-amine;phosphoryl trichloride;7-piperidin-1-ylquinoline-3-carboxylic acid is CC(C)(C)OC(=O)N1CCN(c2ccc3cc(C(=O)Cc4cc(-c5ccccc5)cnc4[N+](=O)[O-])cnc3c2)CC1.CCOC(=O)Nc1cc(Br)cnc1[N+](=O)[O-].CCOC(=O)Nc1cncc(Br)c1.Nc1cc(-c2ccccc2)cnc1[N+](=O)[O-].Nc1cc(Br)cnc1[N+](=O)[O-].O=C(O)c1cnc2cc(N3CCCCC3)ccc2c1.O=C(O)c1cncc(Br)c1.O=P(Cl)(Cl)Cl.
What is the InChIKey of 5-bromo-2-nitropyridin-3-amine;5-bromopyridine-3-carboxylic acid;tert-butyl 4-[3-[2-(2-nitro-5-phenyl-3-pyridinyl)acetyl]quinolin-7-yl]piperazine-1-carboxylate;ethyl N-(5-bromo-2-nitro-3-pyridinyl)carbamate;ethyl N-(5-bromo-3-pyridinyl)carbamate;2-nitro-5-phenylpyridin-3-amine;phosphoryl trichloride;7-piperidin-1-ylquinoline-3-carboxylic acid?
The InChIKey is VFZIIQWGNFIOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O5.C15H16N2O2.C11H9N3O2.C8H8BrN3O4.C8H9BrN2O2.C6H4BrNO2.C5H4BrN3O2.Cl3OP/c1-31(2,3)41-30(38)35-13-11-34(12-14-35)26-10-9-22-15-25(20-32-27(22)18-26)28(37)17-23-16-24(19-33-29(23)36(39)40)21-7-5-4-6-8-21;18-15(19)12-8-11-4-5-13(9-14(11)16-10-12)17-6-2-1-3-7-17;12-10-6-9(7-13-11(10)14(15)16)8-4-2-1-3-5-8;1-2-16-8(13)11-6-3-5(9)4-10-7(6)12(14)15;1-2-13-8(12)11-7-3-6(9)4-10-5-7;7-5-1-4(6(9)10)2-8-3-5;6-3-1-4(7)5(8-2-3)9(10)11;1-5(2,3)4/h4-10,15-16,18-20H,11-14,17H2,1-3H3;4-5,8-10H,1-3,6-7H2,(H,18,19);1-7H,12H2;3-4H,2H2,1H3,(H,11,13);3-5H,2H2,1H3,(H,11,12);1-3H,(H,9,10);1-2H,7H2;.
What are the key properties of 5-bromo-2-nitropyridin-3-amine;5-bromopyridine-3-carboxylic acid;tert-butyl 4-[3-[2-(2-nitro-5-phenyl-3-pyridinyl)acetyl]quinolin-7-yl]piperazine-1-carboxylate;ethyl N-(5-bromo-2-nitro-3-pyridinyl)carbamate;ethyl N-(5-bromo-3-pyridinyl)carbamate;2-nitro-5-phenylpyridin-3-amine;phosphoryl trichloride;7-piperidin-1-ylquinoline-3-carboxylic acid?
5-bromo-2-nitropyridin-3-amine;5-bromopyridine-3-carboxylic acid;tert-butyl 4-[3-[2-(2-nitro-5-phenyl-3-pyridinyl)acetyl]quinolin-7-yl]piperazine-1-carboxylate;ethyl N-(5-bromo-2-nitro-3-pyridinyl)carbamate;ethyl N-(5-bromo-3-pyridinyl)carbamate;2-nitro-5-phenylpyridin-3-amine;phosphoryl trichloride;7-piperidin-1-ylquinoline-3-carboxylic acid has a molecular weight of 2133.63 g/mol, XLogP of 21.27, 17 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-nitropyridin-3-amine;5-bromopyridine-3-carboxylic acid;tert-butyl 4-[3-[2-(2-nitro-5-phenyl-3-pyridinyl)acetyl]quinolin-7-yl]piperazine-1-carboxylate;ethyl N-(5-bromo-2-nitro-3-pyridinyl)carbamate;ethyl N-(5-bromo-3-pyridinyl)carbamate;2-nitro-5-phenylpyridin-3-amine;phosphoryl trichloride;7-piperidin-1-ylquinoline-3-carboxylic acid is sourced from PubChem (CID 161288100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).