4-[4-(4-amino-7-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)piperazin-1-yl]phenol;2-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]amino]acetic acid;2-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]-methylamino]acetic acid;4-[4-(9-pyridin-4-ylpurin-2-yl)piperazin-1-yl]phenol

C86H86N30O8 — CID 165051477

IUPAC4-[4-(4-amino-7-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)piperazin-1-yl]phenol;2-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]amino]acetic acid;2-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]-methylamino]acetic acid;4-[4-(9-pyridin-4-ylpurin-2-yl)piperazin-1-yl]phenol
SMILESCN(CC(=O)O)c1nc(N2CCN(c3ccc(O)cc3)CC2)nc2c1ncn2-c1ccncc1.Nc1nc(N2CCN(c3ccc(O)cc3)CC2)nc2c(-c3ccncc3)c[nH]c12.O=C(O)CNc1nc(N2CCN(c3ccc(O)cc3)CC2)nc2c1ncn2-c1ccncc1.Oc1ccc(N2CCN(c3ncc4ncn(-c5ccncc5)c4n3)CC2)cc1
InChIInChI=1S/C23H24N8O3.C22H22N8O3.C21H21N7O.C20H19N7O/c1-28(14-19(33)34)21-20-22(31(15-25-20)17-6-8-24-9-7-17)27-23(26-21)30-12-10-29(11-13-30)16-2-4-18(32)5-3-16;31-17-3-1-15(2-4-17)28-9-11-29(12-10-28)22-26-20(24-13-18(32)33)19-21(27-22)30(14-25-19)16-5-7-23-8-6-16;22-20-19-18(17(13-24-19)14-5-7-23-8-6-14)25-21(26-20)28-11-9-27(10-12-28)15-1-3-16(29)4-2-15;28-17-3-1-15(2-4-17)25-9-11-26(12-10-25)20-22-13-18-19(24-20)27(14-23-18)16-5-7-21-8-6-16/h2-9,15,32H,10-14H2,1H3,(H,33,34);1-8,14,31H,9-13H2,(H,32,33)(H,24,26,27);1-8,13,24,29H,9-12H2,(H2,22,25,26);1-8,13-14,28H,9-12H2
InChIKeyPSPKAWQJXXQYCR-UHFFFAOYSA-N
MW1667.84 g/mol
LogP8.38
Rot. Bonds18

About 4-[4-(4-amino-7-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)piperazin-1-yl]phenol;2-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]amino]acetic acid;2-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]-methylamino]acetic acid;4-[4-(9-pyridin-4-ylpurin-2-yl)piperazin-1-yl]phenol

4-[4-(4-amino-7-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)piperazin-1-yl]phenol;2-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]amino]acetic acid;2-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]-methylamino]acetic acid;4-[4-(9-pyridin-4-ylpurin-2-yl)piperazin-1-yl]phenol (PubChem CID 165051477) has the molecular formula C86H86N30O8 and a molecular weight of 1667.84 g/mol. Its IUPAC name is 4-[4-(4-amino-7-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)piperazin-1-yl]phenol;2-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]amino]acetic acid;2-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]-methylamino]acetic acid;4-[4-(9-pyridin-4-ylpurin-2-yl)piperazin-1-yl]phenol.

Molecular Properties

Compound Name4-[4-(4-amino-7-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)piperazin-1-yl]phenol;2-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]amino]acetic acid;2-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]-methylamino]acetic acid;4-[4-(9-pyridin-4-ylpurin-2-yl)piperazin-1-yl]phenol
PubChem CID165051477
Molecular FormulaC86H86N30O8
Molecular Weight1667.84 g/mol
Exact Mass1666.72
IUPAC Name4-[4-(4-amino-7-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)piperazin-1-yl]phenol;2-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]amino]acetic acid;2-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]-methylamino]acetic acid;4-[4-(9-pyridin-4-ylpurin-2-yl)piperazin-1-yl]phenol
SMILESCN(CC(=O)O)c1nc(N2CCN(c3ccc(O)cc3)CC2)nc2c1ncn2-c1ccncc1.Nc1nc(N2CCN(c3ccc(O)cc3)CC2)nc2c(-c3ccncc3)c[nH]c12.O=C(O)CNc1nc(N2CCN(c3ccc(O)cc3)CC2)nc2c1ncn2-c1ccncc1.Oc1ccc(N2CCN(c3ncc4ncn(-c5ccncc5)c4n3)CC2)cc1
InChIInChI=1S/C23H24N8O3.C22H22N8O3.C21H21N7O.C20H19N7O/c1-28(14-19(33)34)21-20-22(31(15-25-20)17-6-8-24-9-7-17)27-23(26-21)30-12-10-29(11-13-30)16-2-4-18(32)5-3-16;31-17-3-1-15(2-4-17)28-9-11-29(12-10-28)22-26-20(24-13-18(32)33)19-21(27-22)30(14-25-19)16-5-7-23-8-6-16;22-20-19-18(17(13-24-19)14-5-7-23-8-6-14)25-21(26-20)28-11-9-27(10-12-28)15-1-3-16(29)4-2-15;28-17-3-1-15(2-4-17)25-9-11-26(12-10-25)20-22-13-18-19(24-20)27(14-23-18)16-5-7-21-8-6-16/h2-9,15,32H,10-14H2,1H3,(H,33,34);1-8,14,31H,9-13H2,(H,32,33)(H,24,26,27);1-8,13,24,29H,9-12H2,(H2,22,25,26);1-8,13-14,28H,9-12H2
InChIKeyPSPKAWQJXXQYCR-UHFFFAOYSA-N
XLogP8.38
TPSA446.66 Ų
H-Bond Donors9
H-Bond Acceptors35
Rotatable Bonds18
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001667.84
LogP ≤ 58.38
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1035

Analyze 4-[4-(4-amino-7-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)piperazin-1-yl]phenol;2-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]amino]acetic acid;2-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]-methylamino]acetic acid;4-[4-(9-pyridin-4-ylpurin-2-yl)piperazin-1-yl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]-methylamino]propan-2-one
CID 165000825
2-[[2-[4-hydroxy-4-(4-hydroxyphenyl)piperidin-1-yl]-9-pyridin-4-ylpurin-6-yl]-methylamino]acetic acid
CID 155102851
1-(6-amino-9-pyridin-4-ylpurin-2-yl)-4-(4-hydroxyphenyl)piperidin-4-ol;4-[4-(6-amino-9-pyridin-4-ylpurin-2-yl)-2-methylpiperazin-1-yl]phenol;1-(6-amino-9-pyridin-4-ylpurin-2-yl)-4-phenylpiperidin-4-ol;4-[4-[6-[[(2S)-1-hydroxy-3-phenylmethoxypropan-2-yl]amino]-9-pyridin-4-ylpurin-2-yl]piperazin-1-yl]phenol;2-[methyl-[2-(4-phenylpiperazin-1-yl)-9-pyridin-4-ylpurin-6-yl]amino]acetic acid
CID 165065030
methyl 4-[6-amino-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]benzoate
CID 155102713
4-[6-amino-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]-N-methylbenzamide
CID 155102861
4-[4-[6-amino-9-(4-fluorophenyl)purin-2-yl]piperazin-1-yl]phenol
CID 155102719
4-[2-(4-methylpiperazin-1-yl)purin-9-yl]phenol
CID 53385801
[4-[4-(6-amino-9-pyridin-4-ylpurin-2-yl)piperazin-1-yl]phenyl]methanol;[6-[4-(6-amino-9-pyridin-4-ylpurin-2-yl)piperazin-1-yl]-3-pyridinyl]methanol;5-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]pentanoic acid;2-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]amino]-2-methylpropane-1,3-diol;2-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]amino]propane-1,3-diol
CID 165043071
4-[1-(6-amino-9-pyridin-4-ylpurin-2-yl)-3,6-dihydro-2H-pyridin-4-yl]phenol;4-[1-(6-amino-9-pyridin-4-ylpurin-2-yl)piperidin-4-yl]phenol
CID 165106064
ethyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid
CID 164981880
1-(6-amino-9-pyridin-4-ylpurin-2-yl)-3-[4-(hydroxymethyl)phenyl]azetidin-3-ol
CID 155102828
1-[9-pyridin-4-yl-2-(4-pyridin-3-ylpiperazin-1-yl)purin-6-yl]pyrrolidine-3-carboxylic acid
CID 155102687

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-amino-7-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)piperazin-1-yl]phenol;2-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]amino]acetic acid;2-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]-methylamino]acetic acid;4-[4-(9-pyridin-4-ylpurin-2-yl)piperazin-1-yl]phenol?
The IUPAC name of 4-[4-(4-amino-7-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)piperazin-1-yl]phenol;2-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]amino]acetic acid;2-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]-methylamino]acetic acid;4-[4-(9-pyridin-4-ylpurin-2-yl)piperazin-1-yl]phenol (CID 165051477) is 4-[4-(4-amino-7-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)piperazin-1-yl]phenol;2-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]amino]acetic acid;2-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]-methylamino]acetic acid;4-[4-(9-pyridin-4-ylpurin-2-yl)piperazin-1-yl]phenol.
What is the SMILES notation for 4-[4-(4-amino-7-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)piperazin-1-yl]phenol;2-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]amino]acetic acid;2-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]-methylamino]acetic acid;4-[4-(9-pyridin-4-ylpurin-2-yl)piperazin-1-yl]phenol?
The canonical SMILES for 4-[4-(4-amino-7-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)piperazin-1-yl]phenol;2-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]amino]acetic acid;2-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]-methylamino]acetic acid;4-[4-(9-pyridin-4-ylpurin-2-yl)piperazin-1-yl]phenol is CN(CC(=O)O)c1nc(N2CCN(c3ccc(O)cc3)CC2)nc2c1ncn2-c1ccncc1.Nc1nc(N2CCN(c3ccc(O)cc3)CC2)nc2c(-c3ccncc3)c[nH]c12.O=C(O)CNc1nc(N2CCN(c3ccc(O)cc3)CC2)nc2c1ncn2-c1ccncc1.Oc1ccc(N2CCN(c3ncc4ncn(-c5ccncc5)c4n3)CC2)cc1.
What is the InChIKey of 4-[4-(4-amino-7-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)piperazin-1-yl]phenol;2-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]amino]acetic acid;2-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]-methylamino]acetic acid;4-[4-(9-pyridin-4-ylpurin-2-yl)piperazin-1-yl]phenol?
The InChIKey is PSPKAWQJXXQYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N8O3.C22H22N8O3.C21H21N7O.C20H19N7O/c1-28(14-19(33)34)21-20-22(31(15-25-20)17-6-8-24-9-7-17)27-23(26-21)30-12-10-29(11-13-30)16-2-4-18(32)5-3-16;31-17-3-1-15(2-4-17)28-9-11-29(12-10-28)22-26-20(24-13-18(32)33)19-21(27-22)30(14-25-19)16-5-7-23-8-6-16;22-20-19-18(17(13-24-19)14-5-7-23-8-6-14)25-21(26-20)28-11-9-27(10-12-28)15-1-3-16(29)4-2-15;28-17-3-1-15(2-4-17)25-9-11-26(12-10-25)20-22-13-18-19(24-20)27(14-23-18)16-5-7-21-8-6-16/h2-9,15,32H,10-14H2,1H3,(H,33,34);1-8,14,31H,9-13H2,(H,32,33)(H,24,26,27);1-8,13,24,29H,9-12H2,(H2,22,25,26);1-8,13-14,28H,9-12H2.
What are the key properties of 4-[4-(4-amino-7-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)piperazin-1-yl]phenol;2-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]amino]acetic acid;2-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]-methylamino]acetic acid;4-[4-(9-pyridin-4-ylpurin-2-yl)piperazin-1-yl]phenol?
4-[4-(4-amino-7-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)piperazin-1-yl]phenol;2-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]amino]acetic acid;2-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]-methylamino]acetic acid;4-[4-(9-pyridin-4-ylpurin-2-yl)piperazin-1-yl]phenol has a molecular weight of 1667.84 g/mol, XLogP of 8.38, 18 rotatable bonds, 9 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-amino-7-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)piperazin-1-yl]phenol;2-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]amino]acetic acid;2-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]-methylamino]acetic acid;4-[4-(9-pyridin-4-ylpurin-2-yl)piperazin-1-yl]phenol is sourced from PubChem (CID 165051477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).