benzene-1,3-diamine;6-chloro-2-fluoro-9-propan-2-ylpurine;bis(dichlorotin);N-[3-[(2-fluoro-9-propan-2-ylpurin-6-yl)amino]phenyl]-4-nitrobenzamide;3-N-(2-fluoro-9-propan-2-ylpurin-6-yl)benzene-1,3-diamine;N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-nitrobenzamide;4-nitrobenzoyl chloride;2-piperidin-2-ylethanol

C91H100Cl6F3N29O11Sn2 — CID 162194098

IUPACbenzene-1,3-diamine;6-chloro-2-fluoro-9-propan-2-ylpurine;bis(dichlorotin);N-[3-[(2-fluoro-9-propan-2-ylpurin-6-yl)amino]phenyl]-4-nitrobenzamide;3-N-(2-fluoro-9-propan-2-ylpurin-6-yl)benzene-1,3-diamine;N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-nitrobenzamide;4-nitrobenzoyl chloride;2-piperidin-2-ylethanol
SMILESCC(C)n1cnc2c(Cl)nc(F)nc21.CC(C)n1cnc2c(Nc3cccc(N)c3)nc(F)nc21.CC(C)n1cnc2c(Nc3cccc(NC(=O)c4ccc([N+](=O)[O-])cc4)c3)nc(F)nc21.CC(C)n1cnc2c(Nc3cccc(NC(=O)c4ccc([N+](=O)[O-])cc4)c3)nc(N3CCCCC3CCO)nc21.Cl[Sn]Cl.Cl[Sn]Cl.Nc1cccc(N)c1.O=C(Cl)c1ccc([N+](=O)[O-])cc1.OCCC1CCCCN1
InChIInChI=1S/C28H32N8O4.C21H18FN7O3.C14H15FN6.C8H8ClFN4.C7H4ClNO3.C7H15NO.C6H8N2.4ClH.2Sn/c1-18(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;1-12(2)28-11-23-17-18(26-21(22)27-19(17)28)24-14-4-3-5-15(10-14)25-20(30)13-6-8-16(9-7-13)29(31)32;1-8(2)21-7-17-11-12(19-14(15)20-13(11)21)18-10-5-3-4-9(16)6-10;1-4(2)14-3-11-5-6(9)12-8(10)13-7(5)14;8-7(10)5-1-3-6(4-2-5)9(11)12;9-6-4-7-3-1-2-5-8-7;7-5-2-1-3-6(8)4-5;;;;;;/h5-7,9-12,16-18,22,37H,3-4,8,13-15H2,1-2H3,(H,31,38)(H,30,32,33);3-12H,1-2H3,(H,25,30)(H,24,26,27);3-8H,16H2,1-2H3,(H,18,19,20);3-4H,1-2H3;1-4H;7-9H,1-6H2;1-4H,7-8H2;4*1H;;/q;;;;;;;;;;;2*+2/p-4
InChIKeyZQSCWBFYXIVBND-UHFFFAOYSA-J
MW2283.13 g/mol
LogP19.91
Rot. Bonds23

About benzene-1,3-diamine;6-chloro-2-fluoro-9-propan-2-ylpurine;bis(dichlorotin);N-[3-[(2-fluoro-9-propan-2-ylpurin-6-yl)amino]phenyl]-4-nitrobenzamide;3-N-(2-fluoro-9-propan-2-ylpurin-6-yl)benzene-1,3-diamine;N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-nitrobenzamide;4-nitrobenzoyl chloride;2-piperidin-2-ylethanol

benzene-1,3-diamine;6-chloro-2-fluoro-9-propan-2-ylpurine;bis(dichlorotin);N-[3-[(2-fluoro-9-propan-2-ylpurin-6-yl)amino]phenyl]-4-nitrobenzamide;3-N-(2-fluoro-9-propan-2-ylpurin-6-yl)benzene-1,3-diamine;N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-nitrobenzamide;4-nitrobenzoyl chloride;2-piperidin-2-ylethanol (PubChem CID 162194098) has the molecular formula C91H100Cl6F3N29O11Sn2 and a molecular weight of 2283.13 g/mol. Its IUPAC name is benzene-1,3-diamine;6-chloro-2-fluoro-9-propan-2-ylpurine;bis(dichlorotin);N-[3-[(2-fluoro-9-propan-2-ylpurin-6-yl)amino]phenyl]-4-nitrobenzamide;3-N-(2-fluoro-9-propan-2-ylpurin-6-yl)benzene-1,3-diamine;N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-nitrobenzamide;4-nitrobenzoyl chloride;2-piperidin-2-ylethanol.

Molecular Properties

Compound Namebenzene-1,3-diamine;6-chloro-2-fluoro-9-propan-2-ylpurine;bis(dichlorotin);N-[3-[(2-fluoro-9-propan-2-ylpurin-6-yl)amino]phenyl]-4-nitrobenzamide;3-N-(2-fluoro-9-propan-2-ylpurin-6-yl)benzene-1,3-diamine;N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-nitrobenzamide;4-nitrobenzoyl chloride;2-piperidin-2-ylethanol
PubChem CID162194098
Molecular FormulaC91H100Cl6F3N29O11Sn2
Molecular Weight2283.13 g/mol
Exact Mass2281.43
IUPAC Namebenzene-1,3-diamine;6-chloro-2-fluoro-9-propan-2-ylpurine;bis(dichlorotin);N-[3-[(2-fluoro-9-propan-2-ylpurin-6-yl)amino]phenyl]-4-nitrobenzamide;3-N-(2-fluoro-9-propan-2-ylpurin-6-yl)benzene-1,3-diamine;N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-nitrobenzamide;4-nitrobenzoyl chloride;2-piperidin-2-ylethanol
SMILESCC(C)n1cnc2c(Cl)nc(F)nc21.CC(C)n1cnc2c(Nc3cccc(N)c3)nc(F)nc21.CC(C)n1cnc2c(Nc3cccc(NC(=O)c4ccc([N+](=O)[O-])cc4)c3)nc(F)nc21.CC(C)n1cnc2c(Nc3cccc(NC(=O)c4ccc([N+](=O)[O-])cc4)c3)nc(N3CCCCC3CCO)nc21.Cl[Sn]Cl.Cl[Sn]Cl.Nc1cccc(N)c1.O=C(Cl)c1ccc([N+](=O)[O-])cc1.OCCC1CCCCN1
InChIInChI=1S/C28H32N8O4.C21H18FN7O3.C14H15FN6.C8H8ClFN4.C7H4ClNO3.C7H15NO.C6H8N2.4ClH.2Sn/c1-18(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;1-12(2)28-11-23-17-18(26-21(22)27-19(17)28)24-14-4-3-5-15(10-14)25-20(30)13-6-8-16(9-7-13)29(31)32;1-8(2)21-7-17-11-12(19-14(15)20-13(11)21)18-10-5-3-4-9(16)6-10;1-4(2)14-3-11-5-6(9)12-8(10)13-7(5)14;8-7(10)5-1-3-6(4-2-5)9(11)12;9-6-4-7-3-1-2-5-8-7;7-5-2-1-3-6(8)4-5;;;;;;/h5-7,9-12,16-18,22,37H,3-4,8,13-15H2,1-2H3,(H,31,38)(H,30,32,33);3-12H,1-2H3,(H,25,30)(H,24,26,27);3-8H,16H2,1-2H3,(H,18,19,20);3-4H,1-2H3;1-4H;7-9H,1-6H2;1-4H,7-8H2;4*1H;;/q;;;;;;;;;;;2*+2/p-4
InChIKeyZQSCWBFYXIVBND-UHFFFAOYSA-J
XLogP19.91
TPSA548.97 Ų
H-Bond Donors11
H-Bond Acceptors35
Rotatable Bonds23
Heavy Atoms142
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002283.13
LogP ≤ 519.91
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

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

Analyze benzene-1,3-diamine;6-chloro-2-fluoro-9-propan-2-ylpurine;bis(dichlorotin);N-[3-[(2-fluoro-9-propan-2-ylpurin-6-yl)amino]phenyl]-4-nitrobenzamide;3-N-(2-fluoro-9-propan-2-ylpurin-6-yl)benzene-1,3-diamine;N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-nitrobenzamide;4-nitrobenzoyl chloride;2-piperidin-2-ylethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzene-1,3-diamine;6-chloro-2-fluoro-9-propan-2-ylpurine;bis(dichlorotin);N-[3-[(2-fluoro-9-propan-2-ylpurin-6-yl)amino]phenyl]-4-nitrobenzamide;3-N-(2-fluoro-9-propan-2-ylpurin-6-yl)benzene-1,3-diamine;N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-nitrobenzamide;4-nitrobenzoyl chloride;2-piperidin-2-ylethanol?
The IUPAC name of benzene-1,3-diamine;6-chloro-2-fluoro-9-propan-2-ylpurine;bis(dichlorotin);N-[3-[(2-fluoro-9-propan-2-ylpurin-6-yl)amino]phenyl]-4-nitrobenzamide;3-N-(2-fluoro-9-propan-2-ylpurin-6-yl)benzene-1,3-diamine;N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-nitrobenzamide;4-nitrobenzoyl chloride;2-piperidin-2-ylethanol (CID 162194098) is benzene-1,3-diamine;6-chloro-2-fluoro-9-propan-2-ylpurine;bis(dichlorotin);N-[3-[(2-fluoro-9-propan-2-ylpurin-6-yl)amino]phenyl]-4-nitrobenzamide;3-N-(2-fluoro-9-propan-2-ylpurin-6-yl)benzene-1,3-diamine;N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-nitrobenzamide;4-nitrobenzoyl chloride;2-piperidin-2-ylethanol.
What is the SMILES notation for benzene-1,3-diamine;6-chloro-2-fluoro-9-propan-2-ylpurine;bis(dichlorotin);N-[3-[(2-fluoro-9-propan-2-ylpurin-6-yl)amino]phenyl]-4-nitrobenzamide;3-N-(2-fluoro-9-propan-2-ylpurin-6-yl)benzene-1,3-diamine;N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-nitrobenzamide;4-nitrobenzoyl chloride;2-piperidin-2-ylethanol?
The canonical SMILES for benzene-1,3-diamine;6-chloro-2-fluoro-9-propan-2-ylpurine;bis(dichlorotin);N-[3-[(2-fluoro-9-propan-2-ylpurin-6-yl)amino]phenyl]-4-nitrobenzamide;3-N-(2-fluoro-9-propan-2-ylpurin-6-yl)benzene-1,3-diamine;N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-nitrobenzamide;4-nitrobenzoyl chloride;2-piperidin-2-ylethanol is CC(C)n1cnc2c(Cl)nc(F)nc21.CC(C)n1cnc2c(Nc3cccc(N)c3)nc(F)nc21.CC(C)n1cnc2c(Nc3cccc(NC(=O)c4ccc([N+](=O)[O-])cc4)c3)nc(F)nc21.CC(C)n1cnc2c(Nc3cccc(NC(=O)c4ccc([N+](=O)[O-])cc4)c3)nc(N3CCCCC3CCO)nc21.Cl[Sn]Cl.Cl[Sn]Cl.Nc1cccc(N)c1.O=C(Cl)c1ccc([N+](=O)[O-])cc1.OCCC1CCCCN1.
What is the InChIKey of benzene-1,3-diamine;6-chloro-2-fluoro-9-propan-2-ylpurine;bis(dichlorotin);N-[3-[(2-fluoro-9-propan-2-ylpurin-6-yl)amino]phenyl]-4-nitrobenzamide;3-N-(2-fluoro-9-propan-2-ylpurin-6-yl)benzene-1,3-diamine;N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-nitrobenzamide;4-nitrobenzoyl chloride;2-piperidin-2-ylethanol?
The InChIKey is ZQSCWBFYXIVBND-UHFFFAOYSA-J. The full InChI is InChI=1S/C28H32N8O4.C21H18FN7O3.C14H15FN6.C8H8ClFN4.C7H4ClNO3.C7H15NO.C6H8N2.4ClH.2Sn/c1-18(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;1-12(2)28-11-23-17-18(26-21(22)27-19(17)28)24-14-4-3-5-15(10-14)25-20(30)13-6-8-16(9-7-13)29(31)32;1-8(2)21-7-17-11-12(19-14(15)20-13(11)21)18-10-5-3-4-9(16)6-10;1-4(2)14-3-11-5-6(9)12-8(10)13-7(5)14;8-7(10)5-1-3-6(4-2-5)9(11)12;9-6-4-7-3-1-2-5-8-7;7-5-2-1-3-6(8)4-5;;;;;;/h5-7,9-12,16-18,22,37H,3-4,8,13-15H2,1-2H3,(H,31,38)(H,30,32,33);3-12H,1-2H3,(H,25,30)(H,24,26,27);3-8H,16H2,1-2H3,(H,18,19,20);3-4H,1-2H3;1-4H;7-9H,1-6H2;1-4H,7-8H2;4*1H;;/q;;;;;;;;;;;2*+2/p-4.
What are the key properties of benzene-1,3-diamine;6-chloro-2-fluoro-9-propan-2-ylpurine;bis(dichlorotin);N-[3-[(2-fluoro-9-propan-2-ylpurin-6-yl)amino]phenyl]-4-nitrobenzamide;3-N-(2-fluoro-9-propan-2-ylpurin-6-yl)benzene-1,3-diamine;N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-nitrobenzamide;4-nitrobenzoyl chloride;2-piperidin-2-ylethanol?
benzene-1,3-diamine;6-chloro-2-fluoro-9-propan-2-ylpurine;bis(dichlorotin);N-[3-[(2-fluoro-9-propan-2-ylpurin-6-yl)amino]phenyl]-4-nitrobenzamide;3-N-(2-fluoro-9-propan-2-ylpurin-6-yl)benzene-1,3-diamine;N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-nitrobenzamide;4-nitrobenzoyl chloride;2-piperidin-2-ylethanol has a molecular weight of 2283.13 g/mol, XLogP of 19.91, 23 rotatable bonds, 11 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-diamine;6-chloro-2-fluoro-9-propan-2-ylpurine;bis(dichlorotin);N-[3-[(2-fluoro-9-propan-2-ylpurin-6-yl)amino]phenyl]-4-nitrobenzamide;3-N-(2-fluoro-9-propan-2-ylpurin-6-yl)benzene-1,3-diamine;N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-nitrobenzamide;4-nitrobenzoyl chloride;2-piperidin-2-ylethanol is sourced from PubChem (CID 162194098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).