6-[4-(6-amino-9-pyridin-4-ylpurin-2-yl)piperazin-1-yl]pyridine-3-carboxylic acid;2-chloro-9-pyridin-4-ylpurin-6-amine;methyl 6-[4-(6-amino-9-pyridin-4-ylpurin-2-yl)piperazin-1-yl]pyridine-3-carboxylate;methyl 6-piperazin-1-ylpyridine-3-carboxylate

C62H62ClN27O6 — CID 165081745

IUPAC6-[4-(6-amino-9-pyridin-4-ylpurin-2-yl)piperazin-1-yl]pyridine-3-carboxylic acid;2-chloro-9-pyridin-4-ylpurin-6-amine;methyl 6-[4-(6-amino-9-pyridin-4-ylpurin-2-yl)piperazin-1-yl]pyridine-3-carboxylate;methyl 6-piperazin-1-ylpyridine-3-carboxylate
SMILESCOC(=O)c1ccc(N2CCN(c3nc(N)c4ncn(-c5ccncc5)c4n3)CC2)nc1.COC(=O)c1ccc(N2CCNCC2)nc1.Nc1nc(Cl)nc2c1ncn2-c1ccncc1.Nc1nc(N2CCN(c3ccc(C(=O)O)cn3)CC2)nc2c1ncn2-c1ccncc1
InChIInChI=1S/C21H21N9O2.C20H19N9O2.C11H15N3O2.C10H7ClN6/c1-32-20(31)14-2-3-16(24-12-14)28-8-10-29(11-9-28)21-26-18(22)17-19(27-21)30(13-25-17)15-4-6-23-7-5-15;21-17-16-18(29(12-24-16)14-3-5-22-6-4-14)26-20(25-17)28-9-7-27(8-10-28)15-2-1-13(11-23-15)19(30)31;1-16-11(15)9-2-3-10(13-8-9)14-6-4-12-5-7-14;11-10-15-8(12)7-9(16-10)17(5-14-7)6-1-3-13-4-2-6/h2-7,12-13H,8-11H2,1H3,(H2,22,26,27);1-6,11-12H,7-10H2,(H,30,31)(H2,21,25,26);2-3,8,12H,4-7H2,1H3;1-5H,(H2,12,15,16)
InChIKeyVFWPQYLTYYXPOG-UHFFFAOYSA-N
MW1316.81 g/mol
LogP4.24
Rot. Bonds11

About 6-[4-(6-amino-9-pyridin-4-ylpurin-2-yl)piperazin-1-yl]pyridine-3-carboxylic acid;2-chloro-9-pyridin-4-ylpurin-6-amine;methyl 6-[4-(6-amino-9-pyridin-4-ylpurin-2-yl)piperazin-1-yl]pyridine-3-carboxylate;methyl 6-piperazin-1-ylpyridine-3-carboxylate

6-[4-(6-amino-9-pyridin-4-ylpurin-2-yl)piperazin-1-yl]pyridine-3-carboxylic acid;2-chloro-9-pyridin-4-ylpurin-6-amine;methyl 6-[4-(6-amino-9-pyridin-4-ylpurin-2-yl)piperazin-1-yl]pyridine-3-carboxylate;methyl 6-piperazin-1-ylpyridine-3-carboxylate (PubChem CID 165081745) has the molecular formula C62H62ClN27O6 and a molecular weight of 1316.81 g/mol. Its IUPAC name is 6-[4-(6-amino-9-pyridin-4-ylpurin-2-yl)piperazin-1-yl]pyridine-3-carboxylic acid;2-chloro-9-pyridin-4-ylpurin-6-amine;methyl 6-[4-(6-amino-9-pyridin-4-ylpurin-2-yl)piperazin-1-yl]pyridine-3-carboxylate;methyl 6-piperazin-1-ylpyridine-3-carboxylate.

Molecular Properties

Compound Name6-[4-(6-amino-9-pyridin-4-ylpurin-2-yl)piperazin-1-yl]pyridine-3-carboxylic acid;2-chloro-9-pyridin-4-ylpurin-6-amine;methyl 6-[4-(6-amino-9-pyridin-4-ylpurin-2-yl)piperazin-1-yl]pyridine-3-carboxylate;methyl 6-piperazin-1-ylpyridine-3-carboxylate
PubChem CID165081745
Molecular FormulaC62H62ClN27O6
Molecular Weight1316.81 g/mol
Exact Mass1315.51
IUPAC Name6-[4-(6-amino-9-pyridin-4-ylpurin-2-yl)piperazin-1-yl]pyridine-3-carboxylic acid;2-chloro-9-pyridin-4-ylpurin-6-amine;methyl 6-[4-(6-amino-9-pyridin-4-ylpurin-2-yl)piperazin-1-yl]pyridine-3-carboxylate;methyl 6-piperazin-1-ylpyridine-3-carboxylate
SMILESCOC(=O)c1ccc(N2CCN(c3nc(N)c4ncn(-c5ccncc5)c4n3)CC2)nc1.COC(=O)c1ccc(N2CCNCC2)nc1.Nc1nc(Cl)nc2c1ncn2-c1ccncc1.Nc1nc(N2CCN(c3ccc(C(=O)O)cn3)CC2)nc2c1ncn2-c1ccncc1
InChIInChI=1S/C21H21N9O2.C20H19N9O2.C11H15N3O2.C10H7ClN6/c1-32-20(31)14-2-3-16(24-12-14)28-8-10-29(11-9-28)21-26-18(22)17-19(27-21)30(13-25-17)15-4-6-23-7-5-15;21-17-16-18(29(12-24-16)14-3-5-22-6-4-14)26-20(25-17)28-9-7-27(8-10-28)15-2-1-13(11-23-15)19(30)31;1-16-11(15)9-2-3-10(13-8-9)14-6-4-12-5-7-14;11-10-15-8(12)7-9(16-10)17(5-14-7)6-1-3-13-4-2-6/h2-7,12-13H,8-11H2,1H3,(H2,22,26,27);1-6,11-12H,7-10H2,(H,30,31)(H2,21,25,26);2-3,8,12H,4-7H2,1H3;1-5H,(H2,12,15,16)
InChIKeyVFWPQYLTYYXPOG-UHFFFAOYSA-N
XLogP4.24
TPSA404.33 Ų
H-Bond Donors5
H-Bond Acceptors32
Rotatable Bonds11
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001316.81
LogP ≤ 54.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1032

Analyze 6-[4-(6-amino-9-pyridin-4-ylpurin-2-yl)piperazin-1-yl]pyridine-3-carboxylic acid;2-chloro-9-pyridin-4-ylpurin-6-amine;methyl 6-[4-(6-amino-9-pyridin-4-ylpurin-2-yl)piperazin-1-yl]pyridine-3-carboxylate;methyl 6-piperazin-1-ylpyridine-3-carboxylate with MolForge

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Related Compounds

Ethyl 6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridine-3-carboxylate
CID 58299657
Methyl 2-imidazo[1,2-a]pyridin-6-yl-3-(2-methoxyethylamino)imidazo[1,2-a]pyridine-6-carboxylate
CID 155554029
Methyl 3-(cyclohexylamino)-2-imidazo[1,2-a]pyridin-6-ylimidazo[1,2-a]pyridine-6-carboxylate
CID 155558622
Methyl 2-imidazo[1,2-a]pyridin-6-yl-3-(2-morpholin-4-ylethylamino)imidazo[1,2-a]pyridine-6-carboxylate
CID 155566957
Azane;5,5-difluoro-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperidine-3-carboxamide;5,5-difluoro-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperidine-3-carboxylic acid;methyl 5,5-difluoro-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperidine-3-carboxylate
CID 157686056
Tert-butyl 2-[2-(2,5-difluorophenyl)imidazo[1,2-a]pyridin-7-yl]acetate;2-(2,5-difluorophenyl)imidazo[1,2-a]pyridin-7-amine;2-(2,5-difluorophenyl)imidazo[1,2-a]pyridine-7-carboxylic acid;2-(2,5-difluorophenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-amine;methyl 2-(2,5-difluorophenyl)imidazo[1,2-a]pyridine-7-carboxylate;methyl 3-fluoro-2-phenylimidazo[1,2-a]pyridine-7-carboxylate;methyl 3-fluoro-2-phenyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-7-carboxylate;methyl 2-[(2,2,2-trifluoro-1-phenylethylidene)amino]pyridine-4-carboxylate;hydrochloride
CID 158985250
methyl 3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-6-carboxylate;3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-6-carboxylic acid;[3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-6-yl]-piperidin-1-ylmethanone;hydrochloride
CID 159505469
Tert-butyl 2-[2-(2,5-difluorophenyl)imidazo[1,2-a]pyridin-7-yl]acetate;2-(2,5-difluorophenyl)imidazo[1,2-a]pyridin-7-amine;2-(2,5-difluorophenyl)imidazo[1,2-a]pyridine-7-carboxylic acid;2-(2,5-difluorophenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-amine;3-fluoro-2-phenyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-7-carboxylic acid;methyl 3-fluoro-2-phenylimidazo[1,2-a]pyridine-7-carboxylate;methyl 3-fluoro-2-phenyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-7-carboxylate;methyl 2-[(2,2,2-trifluoro-1-phenylethylidene)amino]pyridine-4-carboxylate;hydrochloride
CID 159809586
4-[6-[(benzylamino)methyl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-6-carbaldehyde;[3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-6-yl]methanol
CID 161064539
[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methanol;methyl 7-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidine-5-carboxylate;methyl 7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 161234782
N-(2-aminoethyl)-2-tert-butylimidazo[1,2-a]pyridine-6-carboxamide;2-tert-butyl-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]imidazo[1,2-a]pyridine-6-carboxamide;methyl 6-aminopyridine-3-carboxylate;methyl 2-tert-butylimidazo[1,2-a]pyridine-6-carboxylate
CID 161703078
CID 162058806
CID 162058806

Frequently Asked Questions

What is the IUPAC name of 6-[4-(6-amino-9-pyridin-4-ylpurin-2-yl)piperazin-1-yl]pyridine-3-carboxylic acid;2-chloro-9-pyridin-4-ylpurin-6-amine;methyl 6-[4-(6-amino-9-pyridin-4-ylpurin-2-yl)piperazin-1-yl]pyridine-3-carboxylate;methyl 6-piperazin-1-ylpyridine-3-carboxylate?
The IUPAC name of 6-[4-(6-amino-9-pyridin-4-ylpurin-2-yl)piperazin-1-yl]pyridine-3-carboxylic acid;2-chloro-9-pyridin-4-ylpurin-6-amine;methyl 6-[4-(6-amino-9-pyridin-4-ylpurin-2-yl)piperazin-1-yl]pyridine-3-carboxylate;methyl 6-piperazin-1-ylpyridine-3-carboxylate (CID 165081745) is 6-[4-(6-amino-9-pyridin-4-ylpurin-2-yl)piperazin-1-yl]pyridine-3-carboxylic acid;2-chloro-9-pyridin-4-ylpurin-6-amine;methyl 6-[4-(6-amino-9-pyridin-4-ylpurin-2-yl)piperazin-1-yl]pyridine-3-carboxylate;methyl 6-piperazin-1-ylpyridine-3-carboxylate.
What is the SMILES notation for 6-[4-(6-amino-9-pyridin-4-ylpurin-2-yl)piperazin-1-yl]pyridine-3-carboxylic acid;2-chloro-9-pyridin-4-ylpurin-6-amine;methyl 6-[4-(6-amino-9-pyridin-4-ylpurin-2-yl)piperazin-1-yl]pyridine-3-carboxylate;methyl 6-piperazin-1-ylpyridine-3-carboxylate?
The canonical SMILES for 6-[4-(6-amino-9-pyridin-4-ylpurin-2-yl)piperazin-1-yl]pyridine-3-carboxylic acid;2-chloro-9-pyridin-4-ylpurin-6-amine;methyl 6-[4-(6-amino-9-pyridin-4-ylpurin-2-yl)piperazin-1-yl]pyridine-3-carboxylate;methyl 6-piperazin-1-ylpyridine-3-carboxylate is COC(=O)c1ccc(N2CCN(c3nc(N)c4ncn(-c5ccncc5)c4n3)CC2)nc1.COC(=O)c1ccc(N2CCNCC2)nc1.Nc1nc(Cl)nc2c1ncn2-c1ccncc1.Nc1nc(N2CCN(c3ccc(C(=O)O)cn3)CC2)nc2c1ncn2-c1ccncc1.
What is the InChIKey of 6-[4-(6-amino-9-pyridin-4-ylpurin-2-yl)piperazin-1-yl]pyridine-3-carboxylic acid;2-chloro-9-pyridin-4-ylpurin-6-amine;methyl 6-[4-(6-amino-9-pyridin-4-ylpurin-2-yl)piperazin-1-yl]pyridine-3-carboxylate;methyl 6-piperazin-1-ylpyridine-3-carboxylate?
The InChIKey is VFWPQYLTYYXPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N9O2.C20H19N9O2.C11H15N3O2.C10H7ClN6/c1-32-20(31)14-2-3-16(24-12-14)28-8-10-29(11-9-28)21-26-18(22)17-19(27-21)30(13-25-17)15-4-6-23-7-5-15;21-17-16-18(29(12-24-16)14-3-5-22-6-4-14)26-20(25-17)28-9-7-27(8-10-28)15-2-1-13(11-23-15)19(30)31;1-16-11(15)9-2-3-10(13-8-9)14-6-4-12-5-7-14;11-10-15-8(12)7-9(16-10)17(5-14-7)6-1-3-13-4-2-6/h2-7,12-13H,8-11H2,1H3,(H2,22,26,27);1-6,11-12H,7-10H2,(H,30,31)(H2,21,25,26);2-3,8,12H,4-7H2,1H3;1-5H,(H2,12,15,16).
What are the key properties of 6-[4-(6-amino-9-pyridin-4-ylpurin-2-yl)piperazin-1-yl]pyridine-3-carboxylic acid;2-chloro-9-pyridin-4-ylpurin-6-amine;methyl 6-[4-(6-amino-9-pyridin-4-ylpurin-2-yl)piperazin-1-yl]pyridine-3-carboxylate;methyl 6-piperazin-1-ylpyridine-3-carboxylate?
6-[4-(6-amino-9-pyridin-4-ylpurin-2-yl)piperazin-1-yl]pyridine-3-carboxylic acid;2-chloro-9-pyridin-4-ylpurin-6-amine;methyl 6-[4-(6-amino-9-pyridin-4-ylpurin-2-yl)piperazin-1-yl]pyridine-3-carboxylate;methyl 6-piperazin-1-ylpyridine-3-carboxylate has a molecular weight of 1316.81 g/mol, XLogP of 4.24, 11 rotatable bonds, 5 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(6-amino-9-pyridin-4-ylpurin-2-yl)piperazin-1-yl]pyridine-3-carboxylic acid;2-chloro-9-pyridin-4-ylpurin-6-amine;methyl 6-[4-(6-amino-9-pyridin-4-ylpurin-2-yl)piperazin-1-yl]pyridine-3-carboxylate;methyl 6-piperazin-1-ylpyridine-3-carboxylate is sourced from PubChem (CID 165081745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).