4-amino-N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]benzamide;dichlorotin;N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-nitrobenzamide;N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide;prop-2-enoyl chloride

C90H105Cl3N24O10Sn — CID 159940347

About 4-amino-N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]benzamide;dichlorotin;N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-nitrobenzamide;N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide;prop-2-enoyl chloride

4-amino-N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]benzamide;dichlorotin;N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-nitrobenzamide;N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide;prop-2-enoyl chloride (PubChem CID 159940347) has the molecular formula C90H105Cl3N24O10Sn and a molecular weight of 1908.06 g/mol. Its IUPAC name is 4-amino-N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]benzamide;dichlorotin;N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-nitrobenzamide;N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide;prop-2-enoyl chloride.

Molecular Properties

• Compound Name: 4-amino-N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]benzamide;dichlorotin;N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-nitrobenzamide;N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide;prop-2-enoyl chloride
• PubChem CID: 159940347
• Molecular Formula: C90H105Cl3N24O10Sn
• Molecular Weight: 1908.06 g/mol
• Exact Mass: 1906.65
• IUPAC Name: 4-amino-N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]benzamide;dichlorotin;N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-nitrobenzamide;N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide;prop-2-enoyl chloride
• SMILES: C=CC(=O)Cl.C=CC(=O)Nc1ccc(C(=O)Nc2cccc(Nc3nc(N4CCCCC4CCO)nc4c3ncn4C(C)C)c2)cc1.CC(C)n1cnc2c(Nc3cccc(NC(=O)c4ccc(N)cc4)c3)nc(N3CCCCC3CCO)nc21.CC(C)n1cnc2c(Nc3cccc(NC(=O)c4ccc([N+](=O)[O-])cc4)c3)nc(N3CCCCC3CCO)nc21.Cl[Sn]Cl
• InChI: InChI=1S/C31H36N8O3.C28H32N8O4.C28H34N8O2.C3H3ClO.2ClH.Sn/c1-4-26(41)33-22-13-11-21(12-14-22)30(42)35-24-9-7-8-23(18-24)34-28-27-29(39(19-32-27)20(2)3)37-31(36-28)38-16-6-5-10-25(38)15-17-40;1-18(2)35-17-29-24-25(32-28(33-26(24)35)34-14-4-3-8-22(34)13-15-37)30-20-6-5-7-21(16-20)31-27(38)19-9-11-23(12-10-19)36(39)40;1-18(2)36-17-30-24-25(33-28(34-26(24)36)35-14-4-3-8-23(35)13-15-37)31-21-6-5-7-22(16-21)32-27(38)19-9-11-20(29)12-10-19;1-2-3(4)5;;;/h4,7-9,11-14,18-20,25,40H,1,5-6,10,15-17H2,2-3H3,(H,33,41)(H,35,42)(H,34,36,37);5-7,9-12,16-18,22,37H,3-4,8,13-15H2,1-2H3,(H,31,38)(H,30,32,33);5-7,9-12,16-18,23,37H,3-4,8,13-15,29H2,1-2H3,(H,32,38)(H,31,33,34);2H,1H2;2*1H;/q;;;;;;+2/p-2
• InChIKey: OAUJGCVSZQMVNG-UHFFFAOYSA-L
• XLogP: 16.98
• TPSA: 439.93 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 29
• Rotatable Bonds: 28
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1908.06
LogP ≤ 5	16.98
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]benzamide;dichlorotin;N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-nitrobenzamide;N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide;prop-2-enoyl chloride?

The IUPAC name of 4-amino-N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]benzamide;dichlorotin;N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-nitrobenzamide;N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide;prop-2-enoyl chloride (CID 159940347) is 4-amino-N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]benzamide;dichlorotin;N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-nitrobenzamide;N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide;prop-2-enoyl chloride.

What is the SMILES notation for 4-amino-N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]benzamide;dichlorotin;N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-nitrobenzamide;N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide;prop-2-enoyl chloride?

The canonical SMILES for 4-amino-N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]benzamide;dichlorotin;N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-nitrobenzamide;N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide;prop-2-enoyl chloride is C=CC(=O)Cl.C=CC(=O)Nc1ccc(C(=O)Nc2cccc(Nc3nc(N4CCCCC4CCO)nc4c3ncn4C(C)C)c2)cc1.CC(C)n1cnc2c(Nc3cccc(NC(=O)c4ccc(N)cc4)c3)nc(N3CCCCC3CCO)nc21.CC(C)n1cnc2c(Nc3cccc(NC(=O)c4ccc([N+](=O)[O-])cc4)c3)nc(N3CCCCC3CCO)nc21.Cl[Sn]Cl.

What is the InChIKey of 4-amino-N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]benzamide;dichlorotin;N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-nitrobenzamide;N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide;prop-2-enoyl chloride?

The InChIKey is OAUJGCVSZQMVNG-UHFFFAOYSA-L. The full InChI is InChI=1S/C31H36N8O3.C28H32N8O4.C28H34N8O2.C3H3ClO.2ClH.Sn/c1-4-26(41)33-22-13-11-21(12-14-22)30(42)35-24-9-7-8-23(18-24)34-28-27-29(39(19-32-27)20(2)3)37-31(36-28)38-16-6-5-10-25(38)15-17-40;1-18(2)35-17-29-24-25(32-28(33-26(24)35)34-14-4-3-8-22(34)13-15-37)30-20-6-5-7-21(16-20)31-27(38)19-9-11-23(12-10-19)36(39)40;1-18(2)36-17-30-24-25(33-28(34-26(24)36)35-14-4-3-8-23(35)13-15-37)31-21-6-5-7-22(16-21)32-27(38)19-9-11-20(29)12-10-19;1-2-3(4)5;;;/h4,7-9,11-14,18-20,25,40H,1,5-6,10,15-17H2,2-3H3,(H,33,41)(H,35,42)(H,34,36,37);5-7,9-12,16-18,22,37H,3-4,8,13-15H2,1-2H3,(H,31,38)(H,30,32,33);5-7,9-12,16-18,23,37H,3-4,8,13-15,29H2,1-2H3,(H,32,38)(H,31,33,34);2H,1H2;2*1H;/q;;;;;;+2/p-2.

What are the key properties of 4-amino-N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]benzamide;dichlorotin;N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-nitrobenzamide;N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide;prop-2-enoyl chloride?

4-amino-N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]benzamide;dichlorotin;N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-nitrobenzamide;N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide;prop-2-enoyl chloride has a molecular weight of 1908.06 g/mol, XLogP of 16.98, 28 rotatable bonds, 11 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]benzamide;dichlorotin;N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-nitrobenzamide;N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide;prop-2-enoyl chloride is sourced from PubChem (CID 159940347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).