2-N-[(1R,2R)-2-aminocyclohexyl]-6-N-[(4-bromophenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-N-[(1R,2R)-2-aminocyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;trans-(1R,2R)-cyclohexane-1,2-diamine

C54H75BrN16 — CID 157484582

IUPAC2-N-[(1R,2R)-2-aminocyclohexyl]-6-N-[(4-bromophenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-N-[(1R,2R)-2-aminocyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;trans-(1R,2R)-cyclohexane-1,2-diamine
SMILESCC(C)n1cnc2c(NCc3ccc(-c4ccccc4)cc3)nc(N[C@@H]3CCCC[C@H]3N)nc21.CC(C)n1cnc2c(NCc3ccc(Br)cc3)nc(N[C@@H]3CCCC[C@H]3N)nc21.N[C@@H]1CCCC[C@H]1N
InChIInChI=1S/C27H33N7.C21H28BrN7.C6H14N2/c1-18(2)34-17-30-24-25(32-27(33-26(24)34)31-23-11-7-6-10-22(23)28)29-16-19-12-14-21(15-13-19)20-8-4-3-5-9-20;1-13(2)29-12-25-18-19(24-11-14-7-9-15(22)10-8-14)27-21(28-20(18)29)26-17-6-4-3-5-16(17)23;7-5-3-1-2-4-6(5)8/h3-5,8-9,12-15,17-18,22-23H,6-7,10-11,16,28H2,1-2H3,(H2,29,31,32,33);7-10,12-13,16-17H,3-6,11,23H2,1-2H3,(H2,24,26,27,28);5-6H,1-4,7-8H2/t22-,23-;16-,17-;5-,6-/m111/s1
InChIKeyBWOCGJXZVVYPLZ-IBZLAENDSA-N
MW1028.21 g/mol
LogP10.05
Rot. Bonds13

About 2-N-[(1R,2R)-2-aminocyclohexyl]-6-N-[(4-bromophenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-N-[(1R,2R)-2-aminocyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;trans-(1R,2R)-cyclohexane-1,2-diamine

2-N-[(1R,2R)-2-aminocyclohexyl]-6-N-[(4-bromophenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-N-[(1R,2R)-2-aminocyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;trans-(1R,2R)-cyclohexane-1,2-diamine (PubChem CID 157484582) has the molecular formula C54H75BrN16 and a molecular weight of 1028.21 g/mol. Its IUPAC name is 2-N-[(1R,2R)-2-aminocyclohexyl]-6-N-[(4-bromophenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-N-[(1R,2R)-2-aminocyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;trans-(1R,2R)-cyclohexane-1,2-diamine.

Molecular Properties

Compound Name2-N-[(1R,2R)-2-aminocyclohexyl]-6-N-[(4-bromophenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-N-[(1R,2R)-2-aminocyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;trans-(1R,2R)-cyclohexane-1,2-diamine
PubChem CID157484582
Molecular FormulaC54H75BrN16
Molecular Weight1028.21 g/mol
Exact Mass1026.55
IUPAC Name2-N-[(1R,2R)-2-aminocyclohexyl]-6-N-[(4-bromophenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-N-[(1R,2R)-2-aminocyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;trans-(1R,2R)-cyclohexane-1,2-diamine
SMILESCC(C)n1cnc2c(NCc3ccc(-c4ccccc4)cc3)nc(N[C@@H]3CCCC[C@H]3N)nc21.CC(C)n1cnc2c(NCc3ccc(Br)cc3)nc(N[C@@H]3CCCC[C@H]3N)nc21.N[C@@H]1CCCC[C@H]1N
InChIInChI=1S/C27H33N7.C21H28BrN7.C6H14N2/c1-18(2)34-17-30-24-25(32-27(33-26(24)34)31-23-11-7-6-10-22(23)28)29-16-19-12-14-21(15-13-19)20-8-4-3-5-9-20;1-13(2)29-12-25-18-19(24-11-14-7-9-15(22)10-8-14)27-21(28-20(18)29)26-17-6-4-3-5-16(17)23;7-5-3-1-2-4-6(5)8/h3-5,8-9,12-15,17-18,22-23H,6-7,10-11,16,28H2,1-2H3,(H2,29,31,32,33);7-10,12-13,16-17H,3-6,11,23H2,1-2H3,(H2,24,26,27,28);5-6H,1-4,7-8H2/t22-,23-;16-,17-;5-,6-/m111/s1
InChIKeyBWOCGJXZVVYPLZ-IBZLAENDSA-N
XLogP10.05
TPSA239.40 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms71
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001028.21
LogP ≤ 510.05
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Analyze 2-N-[(1R,2R)-2-aminocyclohexyl]-6-N-[(4-bromophenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-N-[(1R,2R)-2-aminocyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;trans-(1R,2R)-cyclohexane-1,2-diamine with MolForge

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Related Compounds

6-{[(4-bromophenyl)methyl]amino}-9-butyl-9H-purine-2-carbonitrile
CID 24776567
6-{[(4-bromophenyl)methyl]amino}-9-(3-phenylpropyl)-9H-purine-2-carbonitrile
CID 24776568
2-N-(4-aminocyclohexyl)-9-ethyl-6-N-[(4-phenylphenyl)methyl]purine-2,6-diamine
CID 10138227
2-[4-(aminomethyl)piperidin-1-yl]-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurin-6-amine
CID 10139138
2-N-(4-aminocyclohexyl)-6-N-[[4-(4-methylphenyl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine
CID 10140044
2-N-(3-aminocyclohexyl)-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine
CID 10161411
2-N-[(1R,2R)-2-aminocyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine
CID 10182743
2-N-(4-aminocyclohexyl)-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine
CID 10226208
2-N-(4-aminocyclohexyl)-6-N-[(4-phenylphenyl)methyl]-9-prop-2-enylpurine-2,6-diamine
CID 10275930
2-N-(4-aminocyclohexyl)-6-N-[(4-phenylphenyl)methyl]-9-propylpurine-2,6-diamine
CID 10276043
2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[(4-phenylphenyl)methyl]purine-2,6-diamine
CID 10277583
Allyl-{9-allyl-2-[4-(2,2,2-triphenyl-ethylamino)-piperidin-1-yl]-9H-purin-6-yl}-amine
CID 10603122

Frequently Asked Questions

What is the IUPAC name of 2-N-[(1R,2R)-2-aminocyclohexyl]-6-N-[(4-bromophenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-N-[(1R,2R)-2-aminocyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;trans-(1R,2R)-cyclohexane-1,2-diamine?
The IUPAC name of 2-N-[(1R,2R)-2-aminocyclohexyl]-6-N-[(4-bromophenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-N-[(1R,2R)-2-aminocyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;trans-(1R,2R)-cyclohexane-1,2-diamine (CID 157484582) is 2-N-[(1R,2R)-2-aminocyclohexyl]-6-N-[(4-bromophenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-N-[(1R,2R)-2-aminocyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;trans-(1R,2R)-cyclohexane-1,2-diamine.
What is the SMILES notation for 2-N-[(1R,2R)-2-aminocyclohexyl]-6-N-[(4-bromophenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-N-[(1R,2R)-2-aminocyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;trans-(1R,2R)-cyclohexane-1,2-diamine?
The canonical SMILES for 2-N-[(1R,2R)-2-aminocyclohexyl]-6-N-[(4-bromophenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-N-[(1R,2R)-2-aminocyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;trans-(1R,2R)-cyclohexane-1,2-diamine is CC(C)n1cnc2c(NCc3ccc(-c4ccccc4)cc3)nc(N[C@@H]3CCCC[C@H]3N)nc21.CC(C)n1cnc2c(NCc3ccc(Br)cc3)nc(N[C@@H]3CCCC[C@H]3N)nc21.N[C@@H]1CCCC[C@H]1N.
What is the InChIKey of 2-N-[(1R,2R)-2-aminocyclohexyl]-6-N-[(4-bromophenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-N-[(1R,2R)-2-aminocyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;trans-(1R,2R)-cyclohexane-1,2-diamine?
The InChIKey is BWOCGJXZVVYPLZ-IBZLAENDSA-N. The full InChI is InChI=1S/C27H33N7.C21H28BrN7.C6H14N2/c1-18(2)34-17-30-24-25(32-27(33-26(24)34)31-23-11-7-6-10-22(23)28)29-16-19-12-14-21(15-13-19)20-8-4-3-5-9-20;1-13(2)29-12-25-18-19(24-11-14-7-9-15(22)10-8-14)27-21(28-20(18)29)26-17-6-4-3-5-16(17)23;7-5-3-1-2-4-6(5)8/h3-5,8-9,12-15,17-18,22-23H,6-7,10-11,16,28H2,1-2H3,(H2,29,31,32,33);7-10,12-13,16-17H,3-6,11,23H2,1-2H3,(H2,24,26,27,28);5-6H,1-4,7-8H2/t22-,23-;16-,17-;5-,6-/m111/s1.
What are the key properties of 2-N-[(1R,2R)-2-aminocyclohexyl]-6-N-[(4-bromophenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-N-[(1R,2R)-2-aminocyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;trans-(1R,2R)-cyclohexane-1,2-diamine?
2-N-[(1R,2R)-2-aminocyclohexyl]-6-N-[(4-bromophenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-N-[(1R,2R)-2-aminocyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;trans-(1R,2R)-cyclohexane-1,2-diamine has a molecular weight of 1028.21 g/mol, XLogP of 10.05, 13 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(1R,2R)-2-aminocyclohexyl]-6-N-[(4-bromophenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-N-[(1R,2R)-2-aminocyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;trans-(1R,2R)-cyclohexane-1,2-diamine is sourced from PubChem (CID 157484582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).