2-N-(4-aminocyclohexyl)-9-methyl-6-N-[(4-phenylphenyl)methyl]purine-2,6-diamine;2-chloro-9-methyl-N-[(4-phenylphenyl)methyl]purin-6-amine;cyclohexane-1,4-diamine;ethanol;N-[4-[[9-methyl-6-[(4-phenylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]acetamide

C79H96ClN21O2 — CID 159186208

IUPAC2-N-(4-aminocyclohexyl)-9-methyl-6-N-[(4-phenylphenyl)methyl]purine-2,6-diamine;2-chloro-9-methyl-N-[(4-phenylphenyl)methyl]purin-6-amine;cyclohexane-1,4-diamine;ethanol;N-[4-[[9-methyl-6-[(4-phenylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]acetamide
SMILESCC(=O)NC1CCC(Nc2nc(NCc3ccc(-c4ccccc4)cc3)c3ncn(C)c3n2)CC1.CCO.Cn1cnc2c(NCc3ccc(-c4ccccc4)cc3)nc(Cl)nc21.Cn1cnc2c(NCc3ccc(-c4ccccc4)cc3)nc(NC3CCC(N)CC3)nc21.NC1CCC(N)CC1
InChIInChI=1S/C27H31N7O.C25H29N7.C19H16ClN5.C6H14N2.C2H6O/c1-18(35)30-22-12-14-23(15-13-22)31-27-32-25(24-26(33-27)34(2)17-29-24)28-16-19-8-10-21(11-9-19)20-6-4-3-5-7-20;1-32-16-28-22-23(30-25(31-24(22)32)29-21-13-11-20(26)12-14-21)27-15-17-7-9-19(10-8-17)18-5-3-2-4-6-18;1-25-12-22-16-17(23-19(20)24-18(16)25)21-11-13-7-9-15(10-8-13)14-5-3-2-4-6-14;7-5-1-2-6(8)4-3-5;1-2-3/h3-11,17,22-23H,12-16H2,1-2H3,(H,30,35)(H2,28,31,32,33);2-10,16,20-21H,11-15,26H2,1H3,(H2,27,29,30,31);2-10,12H,11H2,1H3,(H,21,23,24);5-6H,1-4,7-8H2;3H,2H2,1H3
InChIKeyKNNFAFNMZQZCTJ-UHFFFAOYSA-N
MW1407.23 g/mol
LogP13.34
Rot. Bonds17

About 2-N-(4-aminocyclohexyl)-9-methyl-6-N-[(4-phenylphenyl)methyl]purine-2,6-diamine;2-chloro-9-methyl-N-[(4-phenylphenyl)methyl]purin-6-amine;cyclohexane-1,4-diamine;ethanol;N-[4-[[9-methyl-6-[(4-phenylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]acetamide

2-N-(4-aminocyclohexyl)-9-methyl-6-N-[(4-phenylphenyl)methyl]purine-2,6-diamine;2-chloro-9-methyl-N-[(4-phenylphenyl)methyl]purin-6-amine;cyclohexane-1,4-diamine;ethanol;N-[4-[[9-methyl-6-[(4-phenylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]acetamide (PubChem CID 159186208) has the molecular formula C79H96ClN21O2 and a molecular weight of 1407.23 g/mol. Its IUPAC name is 2-N-(4-aminocyclohexyl)-9-methyl-6-N-[(4-phenylphenyl)methyl]purine-2,6-diamine;2-chloro-9-methyl-N-[(4-phenylphenyl)methyl]purin-6-amine;cyclohexane-1,4-diamine;ethanol;N-[4-[[9-methyl-6-[(4-phenylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]acetamide.

Molecular Properties

Compound Name2-N-(4-aminocyclohexyl)-9-methyl-6-N-[(4-phenylphenyl)methyl]purine-2,6-diamine;2-chloro-9-methyl-N-[(4-phenylphenyl)methyl]purin-6-amine;cyclohexane-1,4-diamine;ethanol;N-[4-[[9-methyl-6-[(4-phenylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]acetamide
PubChem CID159186208
Molecular FormulaC79H96ClN21O2
Molecular Weight1407.23 g/mol
Exact Mass1405.77
IUPAC Name2-N-(4-aminocyclohexyl)-9-methyl-6-N-[(4-phenylphenyl)methyl]purine-2,6-diamine;2-chloro-9-methyl-N-[(4-phenylphenyl)methyl]purin-6-amine;cyclohexane-1,4-diamine;ethanol;N-[4-[[9-methyl-6-[(4-phenylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]acetamide
SMILESCC(=O)NC1CCC(Nc2nc(NCc3ccc(-c4ccccc4)cc3)c3ncn(C)c3n2)CC1.CCO.Cn1cnc2c(NCc3ccc(-c4ccccc4)cc3)nc(Cl)nc21.Cn1cnc2c(NCc3ccc(-c4ccccc4)cc3)nc(NC3CCC(N)CC3)nc21.NC1CCC(N)CC1
InChIInChI=1S/C27H31N7O.C25H29N7.C19H16ClN5.C6H14N2.C2H6O/c1-18(35)30-22-12-14-23(15-13-22)31-27-32-25(24-26(33-27)34(2)17-29-24)28-16-19-8-10-21(11-9-19)20-6-4-3-5-7-20;1-32-16-28-22-23(30-25(31-24(22)32)29-21-13-11-20(26)12-14-21)27-15-17-7-9-19(10-8-17)18-5-3-2-4-6-18;1-25-12-22-16-17(23-19(20)24-18(16)25)21-11-13-7-9-15(10-8-13)14-5-3-2-4-6-14;7-5-1-2-6(8)4-3-5;1-2-3/h3-11,17,22-23H,12-16H2,1-2H3,(H,30,35)(H2,28,31,32,33);2-10,16,20-21H,11-15,26H2,1H3,(H2,27,29,30,31);2-10,12H,11H2,1H3,(H,21,23,24);5-6H,1-4,7-8H2;3H,2H2,1H3
InChIKeyKNNFAFNMZQZCTJ-UHFFFAOYSA-N
XLogP13.34
TPSA318.34 Ų
H-Bond Donors10
H-Bond Acceptors22
Rotatable Bonds17
Heavy Atoms103
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001407.23
LogP ≤ 513.34
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1022

Analyze 2-N-(4-aminocyclohexyl)-9-methyl-6-N-[(4-phenylphenyl)methyl]purine-2,6-diamine;2-chloro-9-methyl-N-[(4-phenylphenyl)methyl]purin-6-amine;cyclohexane-1,4-diamine;ethanol;N-[4-[[9-methyl-6-[(4-phenylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-aminocyclohexyl)-9-methyl-6-N-[(4-phenylphenyl)methyl]purine-2,6-diamine;2-chloro-9-methyl-N-[(4-phenylphenyl)methyl]purin-6-amine;cyclohexane-1,4-diamine;ethanol;N-[4-[[9-methyl-6-[(4-phenylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]acetamide?
The IUPAC name of 2-N-(4-aminocyclohexyl)-9-methyl-6-N-[(4-phenylphenyl)methyl]purine-2,6-diamine;2-chloro-9-methyl-N-[(4-phenylphenyl)methyl]purin-6-amine;cyclohexane-1,4-diamine;ethanol;N-[4-[[9-methyl-6-[(4-phenylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]acetamide (CID 159186208) is 2-N-(4-aminocyclohexyl)-9-methyl-6-N-[(4-phenylphenyl)methyl]purine-2,6-diamine;2-chloro-9-methyl-N-[(4-phenylphenyl)methyl]purin-6-amine;cyclohexane-1,4-diamine;ethanol;N-[4-[[9-methyl-6-[(4-phenylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]acetamide.
What is the SMILES notation for 2-N-(4-aminocyclohexyl)-9-methyl-6-N-[(4-phenylphenyl)methyl]purine-2,6-diamine;2-chloro-9-methyl-N-[(4-phenylphenyl)methyl]purin-6-amine;cyclohexane-1,4-diamine;ethanol;N-[4-[[9-methyl-6-[(4-phenylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]acetamide?
The canonical SMILES for 2-N-(4-aminocyclohexyl)-9-methyl-6-N-[(4-phenylphenyl)methyl]purine-2,6-diamine;2-chloro-9-methyl-N-[(4-phenylphenyl)methyl]purin-6-amine;cyclohexane-1,4-diamine;ethanol;N-[4-[[9-methyl-6-[(4-phenylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]acetamide is CC(=O)NC1CCC(Nc2nc(NCc3ccc(-c4ccccc4)cc3)c3ncn(C)c3n2)CC1.CCO.Cn1cnc2c(NCc3ccc(-c4ccccc4)cc3)nc(Cl)nc21.Cn1cnc2c(NCc3ccc(-c4ccccc4)cc3)nc(NC3CCC(N)CC3)nc21.NC1CCC(N)CC1.
What is the InChIKey of 2-N-(4-aminocyclohexyl)-9-methyl-6-N-[(4-phenylphenyl)methyl]purine-2,6-diamine;2-chloro-9-methyl-N-[(4-phenylphenyl)methyl]purin-6-amine;cyclohexane-1,4-diamine;ethanol;N-[4-[[9-methyl-6-[(4-phenylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]acetamide?
The InChIKey is KNNFAFNMZQZCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O.C25H29N7.C19H16ClN5.C6H14N2.C2H6O/c1-18(35)30-22-12-14-23(15-13-22)31-27-32-25(24-26(33-27)34(2)17-29-24)28-16-19-8-10-21(11-9-19)20-6-4-3-5-7-20;1-32-16-28-22-23(30-25(31-24(22)32)29-21-13-11-20(26)12-14-21)27-15-17-7-9-19(10-8-17)18-5-3-2-4-6-18;1-25-12-22-16-17(23-19(20)24-18(16)25)21-11-13-7-9-15(10-8-13)14-5-3-2-4-6-14;7-5-1-2-6(8)4-3-5;1-2-3/h3-11,17,22-23H,12-16H2,1-2H3,(H,30,35)(H2,28,31,32,33);2-10,16,20-21H,11-15,26H2,1H3,(H2,27,29,30,31);2-10,12H,11H2,1H3,(H,21,23,24);5-6H,1-4,7-8H2;3H,2H2,1H3.
What are the key properties of 2-N-(4-aminocyclohexyl)-9-methyl-6-N-[(4-phenylphenyl)methyl]purine-2,6-diamine;2-chloro-9-methyl-N-[(4-phenylphenyl)methyl]purin-6-amine;cyclohexane-1,4-diamine;ethanol;N-[4-[[9-methyl-6-[(4-phenylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]acetamide?
2-N-(4-aminocyclohexyl)-9-methyl-6-N-[(4-phenylphenyl)methyl]purine-2,6-diamine;2-chloro-9-methyl-N-[(4-phenylphenyl)methyl]purin-6-amine;cyclohexane-1,4-diamine;ethanol;N-[4-[[9-methyl-6-[(4-phenylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]acetamide has a molecular weight of 1407.23 g/mol, XLogP of 13.34, 17 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-aminocyclohexyl)-9-methyl-6-N-[(4-phenylphenyl)methyl]purine-2,6-diamine;2-chloro-9-methyl-N-[(4-phenylphenyl)methyl]purin-6-amine;cyclohexane-1,4-diamine;ethanol;N-[4-[[9-methyl-6-[(4-phenylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]acetamide is sourced from PubChem (CID 159186208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).