[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

C115H125N41O11 — CID 165043071

IUPAC[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
SMILESCC(CO)(CO)Nc1nc(N2CCN(c3ccc(O)cc3)CC2)nc2c1ncn2-c1ccncc1.Nc1nc(N2CCN(c3ccc(CO)cc3)CC2)nc2c1ncn2-c1ccncc1.Nc1nc(N2CCN(c3ccc(CO)cn3)CC2)nc2c1ncn2-c1ccncc1.O=C(O)CCCCn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.OCC(CO)Nc1nc(N2CCN(c3ccc(O)cc3)CC2)nc2c1ncn2-c1ccncc1
InChIInChI=1S/C27H28N8O3.C24H28N8O3.C23H26N8O3.C21H22N8O.C20H21N9O/c36-21-10-8-20(9-11-21)32-13-15-33(16-14-32)27-30-25-24(28-18-34(25)12-4-3-7-23(37)38)26(31-27)35-22-6-2-1-5-19(22)17-29-35;1-24(14-33,15-34)29-21-20-22(32(16-26-20)18-6-8-25-9-7-18)28-23(27-21)31-12-10-30(11-13-31)17-2-4-19(35)5-3-17;32-13-16(14-33)26-21-20-22(31(15-25-20)18-5-7-24-8-6-18)28-23(27-21)30-11-9-29(10-12-30)17-1-3-19(34)4-2-17;22-19-18-20(29(14-24-18)17-5-7-23-8-6-17)26-21(25-19)28-11-9-27(10-12-28)16-3-1-15(13-30)2-4-16;21-18-17-19(29(13-24-17)15-3-5-22-6-4-15)26-20(25-18)28-9-7-27(8-10-28)16-2-1-14(12-30)11-23-16/h1-2,5-6,8-11,17-18,36H,3-4,7,12-16H2,(H,37,38);2-9,16,33-35H,10-15H2,1H3,(H,27,28,29);1-8,15-16,32-34H,9-14H2,(H,26,27,28);1-8,14,30H,9-13H2,(H2,22,25,26);1-6,11,13,30H,7-10,12H2,(H2,21,25,26)
InChIKeyOLLRCUODNVWXHR-UHFFFAOYSA-N
MW2257.54 g/mol
LogP8.48
Rot. Bonds30

About [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

[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 (PubChem CID 165043071) has the molecular formula C115H125N41O11 and a molecular weight of 2257.54 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID165043071
Molecular FormulaC115H125N41O11
Molecular Weight2257.54 g/mol
Exact Mass2256.05
IUPAC Name[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
SMILESCC(CO)(CO)Nc1nc(N2CCN(c3ccc(O)cc3)CC2)nc2c1ncn2-c1ccncc1.Nc1nc(N2CCN(c3ccc(CO)cc3)CC2)nc2c1ncn2-c1ccncc1.Nc1nc(N2CCN(c3ccc(CO)cn3)CC2)nc2c1ncn2-c1ccncc1.O=C(O)CCCCn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.OCC(CO)Nc1nc(N2CCN(c3ccc(O)cc3)CC2)nc2c1ncn2-c1ccncc1
InChIInChI=1S/C27H28N8O3.C24H28N8O3.C23H26N8O3.C21H22N8O.C20H21N9O/c36-21-10-8-20(9-11-21)32-13-15-33(16-14-32)27-30-25-24(28-18-34(25)12-4-3-7-23(37)38)26(31-27)35-22-6-2-1-5-19(22)17-29-35;1-24(14-33,15-34)29-21-20-22(32(16-26-20)18-6-8-25-9-7-18)28-23(27-21)31-12-10-30(11-13-31)17-2-4-19(35)5-3-17;32-13-16(14-33)26-21-20-22(31(15-25-20)18-5-7-24-8-6-18)28-23(27-21)30-11-9-29(10-12-30)17-1-3-19(34)4-2-17;22-19-18-20(29(14-24-18)17-5-7-23-8-6-17)26-21(25-19)28-11-9-27(10-12-28)16-3-1-15(13-30)2-4-16;21-18-17-19(29(13-24-17)15-3-5-22-6-4-15)26-20(25-18)28-9-7-27(8-10-28)16-2-1-14(12-30)11-23-16/h1-2,5-6,8-11,17-18,36H,3-4,7,12-16H2,(H,37,38);2-9,16,33-35H,10-15H2,1H3,(H,27,28,29);1-8,15-16,32-34H,9-14H2,(H,26,27,28);1-8,14,30H,9-13H2,(H2,22,25,26);1-6,11,13,30H,7-10,12H2,(H2,21,25,26)
InChIKeyOLLRCUODNVWXHR-UHFFFAOYSA-N
XLogP8.48
TPSA628.14 Ų
H-Bond Donors14
H-Bond Acceptors51
Rotatable Bonds30
Heavy Atoms167
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002257.54
LogP ≤ 58.48
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1051

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(CO)(CO)Nc1nc(N2CCN(c3ccc(O)cc3)CC2)nc2c1ncn2-c1ccncc1.Nc1nc(N2CCN(c3ccc(CO)cc3)CC2)nc2c1ncn2-c1ccncc1.Nc1nc(N2CCN(c3ccc(CO)cn3)CC2)nc2c1ncn2-c1ccncc1.O=C(O)CCCCn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.OCC(CO)Nc1nc(N2CCN(c3ccc(O)cc3)CC2)nc2c1ncn2-c1ccncc1.
What is the InChIKey of [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?
The InChIKey is OLLRCUODNVWXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N8O3.C24H28N8O3.C23H26N8O3.C21H22N8O.C20H21N9O/c36-21-10-8-20(9-11-21)32-13-15-33(16-14-32)27-30-25-24(28-18-34(25)12-4-3-7-23(37)38)26(31-27)35-22-6-2-1-5-19(22)17-29-35;1-24(14-33,15-34)29-21-20-22(32(16-26-20)18-6-8-25-9-7-18)28-23(27-21)31-12-10-30(11-13-31)17-2-4-19(35)5-3-17;32-13-16(14-33)26-21-20-22(31(15-25-20)18-5-7-24-8-6-18)28-23(27-21)30-11-9-29(10-12-30)17-1-3-19(34)4-2-17;22-19-18-20(29(14-24-18)17-5-7-23-8-6-17)26-21(25-19)28-11-9-27(10-12-28)16-3-1-15(13-30)2-4-16;21-18-17-19(29(13-24-17)15-3-5-22-6-4-15)26-20(25-18)28-9-7-27(8-10-28)16-2-1-14(12-30)11-23-16/h1-2,5-6,8-11,17-18,36H,3-4,7,12-16H2,(H,37,38);2-9,16,33-35H,10-15H2,1H3,(H,27,28,29);1-8,15-16,32-34H,9-14H2,(H,26,27,28);1-8,14,30H,9-13H2,(H2,22,25,26);1-6,11,13,30H,7-10,12H2,(H2,21,25,26).
What are the key properties of [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?
[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 has a molecular weight of 2257.54 g/mol, XLogP of 8.48, 30 rotatable bonds, 14 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 165043071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).