2-(2-amino-5-pyridin-4-ylphenyl)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone;tert-butyl N-(2-amino-4-pyridin-4-ylphenyl)carbamate;tert-butyl N-[2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-oxoethyl]-4-pyridin-4-ylphenyl]carbamate;6-(4-methylpiperazin-1-yl)pyridine-3-carboxylic acid

C78H92N16O8 — CID 159344284

IUPAC2-(2-amino-5-pyridin-4-ylphenyl)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone;tert-butyl N-(2-amino-4-pyridin-4-ylphenyl)carbamate;tert-butyl N-[2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-oxoethyl]-4-pyridin-4-ylphenyl]carbamate;6-(4-methylpiperazin-1-yl)pyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2ccncc2)cc1N.CN1CCN(c2ccc(C(=O)Cc3cc(-c4ccncc4)ccc3N)cn2)CC1.CN1CCN(c2ccc(C(=O)Cc3cc(-c4ccncc4)ccc3NC(=O)OC(C)(C)C)cn2)CC1.CN1CCN(c2ccc(C(=O)O)cn2)CC1
InChIInChI=1S/C28H33N5O3.C23H25N5O.C16H19N3O2.C11H15N3O2/c1-28(2,3)36-27(35)31-24-7-5-21(20-9-11-29-12-10-20)17-23(24)18-25(34)22-6-8-26(30-19-22)33-15-13-32(4)14-16-33;1-27-10-12-28(13-11-27)23-5-3-19(16-26-23)22(29)15-20-14-18(2-4-21(20)24)17-6-8-25-9-7-17;1-16(2,3)21-15(20)19-14-5-4-12(10-13(14)17)11-6-8-18-9-7-11;1-13-4-6-14(7-5-13)10-3-2-9(8-12-10)11(15)16/h5-12,17,19H,13-16,18H2,1-4H3,(H,31,35);2-9,14,16H,10-13,15,24H2,1H3;4-10H,17H2,1-3H3,(H,19,20);2-3,8H,4-7H2,1H3,(H,15,16)
InChIKeyLGNFWTVEADQCPG-UHFFFAOYSA-N
MW1381.70 g/mol
LogP11.78
Rot. Bonds15

About 2-(2-amino-5-pyridin-4-ylphenyl)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone;tert-butyl N-(2-amino-4-pyridin-4-ylphenyl)carbamate;tert-butyl N-[2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-oxoethyl]-4-pyridin-4-ylphenyl]carbamate;6-(4-methylpiperazin-1-yl)pyridine-3-carboxylic acid

2-(2-amino-5-pyridin-4-ylphenyl)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone;tert-butyl N-(2-amino-4-pyridin-4-ylphenyl)carbamate;tert-butyl N-[2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-oxoethyl]-4-pyridin-4-ylphenyl]carbamate;6-(4-methylpiperazin-1-yl)pyridine-3-carboxylic acid (PubChem CID 159344284) has the molecular formula C78H92N16O8 and a molecular weight of 1381.70 g/mol. Its IUPAC name is 2-(2-amino-5-pyridin-4-ylphenyl)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone;tert-butyl N-(2-amino-4-pyridin-4-ylphenyl)carbamate;tert-butyl N-[2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-oxoethyl]-4-pyridin-4-ylphenyl]carbamate;6-(4-methylpiperazin-1-yl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(2-amino-5-pyridin-4-ylphenyl)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone;tert-butyl N-(2-amino-4-pyridin-4-ylphenyl)carbamate;tert-butyl N-[2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-oxoethyl]-4-pyridin-4-ylphenyl]carbamate;6-(4-methylpiperazin-1-yl)pyridine-3-carboxylic acid
PubChem CID159344284
Molecular FormulaC78H92N16O8
Molecular Weight1381.70 g/mol
Exact Mass1380.73
IUPAC Name2-(2-amino-5-pyridin-4-ylphenyl)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone;tert-butyl N-(2-amino-4-pyridin-4-ylphenyl)carbamate;tert-butyl N-[2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-oxoethyl]-4-pyridin-4-ylphenyl]carbamate;6-(4-methylpiperazin-1-yl)pyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2ccncc2)cc1N.CN1CCN(c2ccc(C(=O)Cc3cc(-c4ccncc4)ccc3N)cn2)CC1.CN1CCN(c2ccc(C(=O)Cc3cc(-c4ccncc4)ccc3NC(=O)OC(C)(C)C)cn2)CC1.CN1CCN(c2ccc(C(=O)O)cn2)CC1
InChIInChI=1S/C28H33N5O3.C23H25N5O.C16H19N3O2.C11H15N3O2/c1-28(2,3)36-27(35)31-24-7-5-21(20-9-11-29-12-10-20)17-23(24)18-25(34)22-6-8-26(30-19-22)33-15-13-32(4)14-16-33;1-27-10-12-28(13-11-27)23-5-3-19(16-26-23)22(29)15-20-14-18(2-4-21(20)24)17-6-8-25-9-7-17;1-16(2,3)21-15(20)19-14-5-4-12(10-13(14)17)11-6-8-18-9-7-11;1-13-4-6-14(7-5-13)10-3-2-9(8-12-10)11(15)16/h5-12,17,19H,13-16,18H2,1-4H3,(H,31,35);2-9,14,16H,10-13,15,24H2,1H3;4-10H,17H2,1-3H3,(H,19,20);2-3,8H,4-7H2,1H3,(H,15,16)
InChIKeyLGNFWTVEADQCPG-UHFFFAOYSA-N
XLogP11.78
TPSA296.92 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds15
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001381.70
LogP ≤ 511.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 2-(2-amino-5-pyridin-4-ylphenyl)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone;tert-butyl N-(2-amino-4-pyridin-4-ylphenyl)carbamate;tert-butyl N-[2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-oxoethyl]-4-pyridin-4-ylphenyl]carbamate;6-(4-methylpiperazin-1-yl)pyridine-3-carboxylic acid with MolForge

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Related Compounds

5-[[4-[[1-[2-[1-[3-Carboxy-5-[(2-fluorobenzoyl)amino]-2-pyridinyl]piperidin-4-yl]ethyl]piperidin-4-yl]methyl]benzoyl]amino]-2-(4-piperidin-1-ylpiperidin-1-yl)pyridine-3-carboxylic acid
CID 155075257
5-[[4-[1-[4-Carbamoyl-1-[2-carboxy-4-[(4-methylbenzoyl)amino]phenyl]piperidin-4-yl]piperidin-3-yl]-2-fluorobenzoyl]amino]-2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)pyridine-3-carboxylic acid
CID 155075258
CID 157874595
CID 157874595
CID 139147013
CID 139147013
5-[[2-[2-[4-[(2-Methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-pyridinyl]-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]pyridine-3-carboxylic acid
CID 67128194
Propan-2-yl 2-[4-[(4-aminophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate;propan-2-yl 2-[4-[(3-benzamidophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 89388265
4-[[N'-[3-(4-hydroxy-4-pyridin-4-ylpiperidin-1-yl)-2-pyridinyl]carbamimidoyl]amino]-N-[1-[2-[4-[[4-[[N'-[3-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-2-pyridinyl]carbamimidoyl]amino]benzoyl]-methylamino]piperidin-1-yl]ethyl]piperidin-4-yl]-N-methylbenzamide
CID 123641842
4-[(6-acetylquinolin-4-yl)amino]-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide;6-[(6-fluoroquinolin-4-yl)amino]-N-[4-(pyridin-4-ylmethyl)phenyl]pyridine-3-carboxamide;4-[[5-[[4-(pyridin-4-ylmethyl)phenyl]carbamoyl]-2-pyridinyl]amino]quinoline-6-carboxylic acid
CID 157185314
CID 157204656
CID 157204656
2-(2-Amino-5-phenylphenyl)-1-(2-piperazin-1-ylquinolin-6-yl)ethanone;tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]acetyl]quinolin-2-yl]piperazine-1-carboxylate;2-methyl-4-phenylaniline;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid
CID 157218882
2,3-diaminobenzoic acid;2-methylpyridine-4-carbaldehyde;2-(2-methyl-4-pyridinyl)-3H-indole-7-carboxylic acid;2-(2-methyl-4-pyridinyl)-N-[6-(morpholin-4-ylmethyl)-2-pyridinyl]-3H-indole-7-carboxamide
CID 157356998
Tert-butyl 4-[[5-[2-(2-amino-5-phenylphenyl)acetyl]pyrimidin-2-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]acetyl]pyrimidin-2-yl]methyl]piperidine-1-carboxylate;2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrimidine-5-carboxylic acid
CID 157507230

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-pyridin-4-ylphenyl)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone;tert-butyl N-(2-amino-4-pyridin-4-ylphenyl)carbamate;tert-butyl N-[2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-oxoethyl]-4-pyridin-4-ylphenyl]carbamate;6-(4-methylpiperazin-1-yl)pyridine-3-carboxylic acid?
The IUPAC name of 2-(2-amino-5-pyridin-4-ylphenyl)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone;tert-butyl N-(2-amino-4-pyridin-4-ylphenyl)carbamate;tert-butyl N-[2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-oxoethyl]-4-pyridin-4-ylphenyl]carbamate;6-(4-methylpiperazin-1-yl)pyridine-3-carboxylic acid (CID 159344284) is 2-(2-amino-5-pyridin-4-ylphenyl)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone;tert-butyl N-(2-amino-4-pyridin-4-ylphenyl)carbamate;tert-butyl N-[2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-oxoethyl]-4-pyridin-4-ylphenyl]carbamate;6-(4-methylpiperazin-1-yl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(2-amino-5-pyridin-4-ylphenyl)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone;tert-butyl N-(2-amino-4-pyridin-4-ylphenyl)carbamate;tert-butyl N-[2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-oxoethyl]-4-pyridin-4-ylphenyl]carbamate;6-(4-methylpiperazin-1-yl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-(2-amino-5-pyridin-4-ylphenyl)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone;tert-butyl N-(2-amino-4-pyridin-4-ylphenyl)carbamate;tert-butyl N-[2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-oxoethyl]-4-pyridin-4-ylphenyl]carbamate;6-(4-methylpiperazin-1-yl)pyridine-3-carboxylic acid is CC(C)(C)OC(=O)Nc1ccc(-c2ccncc2)cc1N.CN1CCN(c2ccc(C(=O)Cc3cc(-c4ccncc4)ccc3N)cn2)CC1.CN1CCN(c2ccc(C(=O)Cc3cc(-c4ccncc4)ccc3NC(=O)OC(C)(C)C)cn2)CC1.CN1CCN(c2ccc(C(=O)O)cn2)CC1.
What is the InChIKey of 2-(2-amino-5-pyridin-4-ylphenyl)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone;tert-butyl N-(2-amino-4-pyridin-4-ylphenyl)carbamate;tert-butyl N-[2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-oxoethyl]-4-pyridin-4-ylphenyl]carbamate;6-(4-methylpiperazin-1-yl)pyridine-3-carboxylic acid?
The InChIKey is LGNFWTVEADQCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O3.C23H25N5O.C16H19N3O2.C11H15N3O2/c1-28(2,3)36-27(35)31-24-7-5-21(20-9-11-29-12-10-20)17-23(24)18-25(34)22-6-8-26(30-19-22)33-15-13-32(4)14-16-33;1-27-10-12-28(13-11-27)23-5-3-19(16-26-23)22(29)15-20-14-18(2-4-21(20)24)17-6-8-25-9-7-17;1-16(2,3)21-15(20)19-14-5-4-12(10-13(14)17)11-6-8-18-9-7-11;1-13-4-6-14(7-5-13)10-3-2-9(8-12-10)11(15)16/h5-12,17,19H,13-16,18H2,1-4H3,(H,31,35);2-9,14,16H,10-13,15,24H2,1H3;4-10H,17H2,1-3H3,(H,19,20);2-3,8H,4-7H2,1H3,(H,15,16).
What are the key properties of 2-(2-amino-5-pyridin-4-ylphenyl)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone;tert-butyl N-(2-amino-4-pyridin-4-ylphenyl)carbamate;tert-butyl N-[2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-oxoethyl]-4-pyridin-4-ylphenyl]carbamate;6-(4-methylpiperazin-1-yl)pyridine-3-carboxylic acid?
2-(2-amino-5-pyridin-4-ylphenyl)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone;tert-butyl N-(2-amino-4-pyridin-4-ylphenyl)carbamate;tert-butyl N-[2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-oxoethyl]-4-pyridin-4-ylphenyl]carbamate;6-(4-methylpiperazin-1-yl)pyridine-3-carboxylic acid has a molecular weight of 1381.70 g/mol, XLogP of 11.78, 15 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-pyridin-4-ylphenyl)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone;tert-butyl N-(2-amino-4-pyridin-4-ylphenyl)carbamate;tert-butyl N-[2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-oxoethyl]-4-pyridin-4-ylphenyl]carbamate;6-(4-methylpiperazin-1-yl)pyridine-3-carboxylic acid is sourced from PubChem (CID 159344284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).