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

C116H120N38O9 — CID 165065030

IUPAC1-(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
SMILESCC1CN(c2nc(N)c3ncn(-c4ccncc4)c3n2)CCN1c1ccc(O)cc1.CN(CC(=O)O)c1nc(N2CCN(c3ccccc3)CC2)nc2c1ncn2-c1ccncc1.Nc1nc(N2CCC(O)(c3ccc(O)cc3)CC2)nc2c1ncn2-c1ccncc1.Nc1nc(N2CCC(O)(c3ccccc3)CC2)nc2c1ncn2-c1ccncc1.OC[C@@H](COCc1ccccc1)Nc1nc(N2CCN(c3ccc(O)cc3)CC2)nc2c1ncn2-c1ccncc1
InChIInChI=1S/C30H32N8O3.C23H24N8O2.C21H22N8O.C21H21N7O2.C21H21N7O/c39-18-23(20-41-19-22-4-2-1-3-5-22)33-28-27-29(38(21-32-27)25-10-12-31-13-11-25)35-30(34-28)37-16-14-36(15-17-37)24-6-8-26(40)9-7-24;1-28(15-19(32)33)21-20-22(31(16-25-20)18-7-9-24-10-8-18)27-23(26-21)30-13-11-29(12-14-30)17-5-3-2-4-6-17;1-14-12-27(10-11-28(14)15-2-4-17(30)5-3-15)21-25-19(22)18-20(26-21)29(13-24-18)16-6-8-23-9-7-16;22-18-17-19(28(13-24-17)15-5-9-23-10-6-15)26-20(25-18)27-11-7-21(30,8-12-27)14-1-3-16(29)4-2-14;22-18-17-19(28(14-24-17)16-6-10-23-11-7-16)26-20(25-18)27-12-8-21(29,9-13-27)15-4-2-1-3-5-15/h1-13,21,23,39-40H,14-20H2,(H,33,34,35);2-10,16H,11-15H2,1H3,(H,32,33);2-9,13-14,30H,10-12H2,1H3,(H2,22,25,26);1-6,9-10,13,29-30H,7-8,11-12H2,(H2,22,25,26);1-7,10-11,14,29H,8-9,12-13H2,(H2,22,25,26)/t23-;;;;/m0..../s1
InChIKeyRUZFREHMSXFWEQ-DOXBVADSSA-N
MW2190.49 g/mol
LogP11.77
Rot. Bonds25

About 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

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 (PubChem CID 165065030) has the molecular formula C116H120N38O9 and a molecular weight of 2190.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID165065030
Molecular FormulaC116H120N38O9
Molecular Weight2190.49 g/mol
Exact Mass2189.01
IUPAC Name1-(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
SMILESCC1CN(c2nc(N)c3ncn(-c4ccncc4)c3n2)CCN1c1ccc(O)cc1.CN(CC(=O)O)c1nc(N2CCN(c3ccccc3)CC2)nc2c1ncn2-c1ccncc1.Nc1nc(N2CCC(O)(c3ccc(O)cc3)CC2)nc2c1ncn2-c1ccncc1.Nc1nc(N2CCC(O)(c3ccccc3)CC2)nc2c1ncn2-c1ccncc1.OC[C@@H](COCc1ccccc1)Nc1nc(N2CCN(c3ccc(O)cc3)CC2)nc2c1ncn2-c1ccncc1
InChIInChI=1S/C30H32N8O3.C23H24N8O2.C21H22N8O.C21H21N7O2.C21H21N7O/c39-18-23(20-41-19-22-4-2-1-3-5-22)33-28-27-29(38(21-32-27)25-10-12-31-13-11-25)35-30(34-28)37-16-14-36(15-17-37)24-6-8-26(40)9-7-24;1-28(15-19(32)33)21-20-22(31(16-25-20)18-7-9-24-10-8-18)27-23(26-21)30-13-11-29(12-14-30)17-5-3-2-4-6-17;1-14-12-27(10-11-28(14)15-2-4-17(30)5-3-15)21-25-19(22)18-20(26-21)29(13-24-18)16-6-8-23-9-7-16;22-18-17-19(28(13-24-17)15-5-9-23-10-6-15)26-20(25-18)27-11-7-21(30,8-12-27)14-1-3-16(29)4-2-14;22-18-17-19(28(14-24-17)16-6-10-23-11-7-16)26-20(25-18)27-12-8-21(29,9-13-27)15-4-2-1-3-5-15/h1-13,21,23,39-40H,14-20H2,(H,33,34,35);2-10,16H,11-15H2,1H3,(H,32,33);2-9,13-14,30H,10-12H2,1H3,(H2,22,25,26);1-6,9-10,13,29-30H,7-8,11-12H2,(H2,22,25,26);1-7,10-11,14,29H,8-9,12-13H2,(H2,22,25,26)/t23-;;;;/m0..../s1
InChIKeyRUZFREHMSXFWEQ-DOXBVADSSA-N
XLogP11.77
TPSA569.61 Ų
H-Bond Donors11
H-Bond Acceptors46
Rotatable Bonds25
Heavy Atoms163
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002190.49
LogP ≤ 511.77
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1046

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CN(c2nc(N)c3ncn(-c4ccncc4)c3n2)CCN1c1ccc(O)cc1.CN(CC(=O)O)c1nc(N2CCN(c3ccccc3)CC2)nc2c1ncn2-c1ccncc1.Nc1nc(N2CCC(O)(c3ccc(O)cc3)CC2)nc2c1ncn2-c1ccncc1.Nc1nc(N2CCC(O)(c3ccccc3)CC2)nc2c1ncn2-c1ccncc1.OC[C@@H](COCc1ccccc1)Nc1nc(N2CCN(c3ccc(O)cc3)CC2)nc2c1ncn2-c1ccncc1.
What is the InChIKey of 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?
The InChIKey is RUZFREHMSXFWEQ-DOXBVADSSA-N. The full InChI is InChI=1S/C30H32N8O3.C23H24N8O2.C21H22N8O.C21H21N7O2.C21H21N7O/c39-18-23(20-41-19-22-4-2-1-3-5-22)33-28-27-29(38(21-32-27)25-10-12-31-13-11-25)35-30(34-28)37-16-14-36(15-17-37)24-6-8-26(40)9-7-24;1-28(15-19(32)33)21-20-22(31(16-25-20)18-7-9-24-10-8-18)27-23(26-21)30-13-11-29(12-14-30)17-5-3-2-4-6-17;1-14-12-27(10-11-28(14)15-2-4-17(30)5-3-15)21-25-19(22)18-20(26-21)29(13-24-18)16-6-8-23-9-7-16;22-18-17-19(28(13-24-17)15-5-9-23-10-6-15)26-20(25-18)27-11-7-21(30,8-12-27)14-1-3-16(29)4-2-14;22-18-17-19(28(14-24-17)16-6-10-23-11-7-16)26-20(25-18)27-12-8-21(29,9-13-27)15-4-2-1-3-5-15/h1-13,21,23,39-40H,14-20H2,(H,33,34,35);2-10,16H,11-15H2,1H3,(H,32,33);2-9,13-14,30H,10-12H2,1H3,(H2,22,25,26);1-6,9-10,13,29-30H,7-8,11-12H2,(H2,22,25,26);1-7,10-11,14,29H,8-9,12-13H2,(H2,22,25,26)/t23-;;;;/m0..../s1.
What are the key properties of 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?
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 has a molecular weight of 2190.49 g/mol, XLogP of 11.77, 25 rotatable bonds, 11 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165065030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).