2-N-(4-aminocyclohexyl)-6-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-chloro-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurin-6-amine;cyclohexane-1,4-diamine;N-[4-[[6-[(6-phenyl-3-pyridinyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide

C80H99ClN24O — CID 158500146

IUPAC2-N-(4-aminocyclohexyl)-6-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-chloro-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurin-6-amine;cyclohexane-1,4-diamine;N-[4-[[6-[(6-phenyl-3-pyridinyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide
SMILESCC(=O)NC1CCC(Nc2nc(NCc3ccc(-c4ccccc4)nc3)c3ncn(C(C)C)c3n2)CC1.CC(C)n1cnc2c(NCc3ccc(-c4ccccc4)nc3)nc(Cl)nc21.CC(C)n1cnc2c(NCc3ccc(-c4ccccc4)nc3)nc(NC3CCC(N)CC3)nc21.NC1CCC(N)CC1
InChIInChI=1S/C28H34N8O.C26H32N8.C20H19ClN6.C6H14N2/c1-18(2)36-17-31-25-26(30-16-20-9-14-24(29-15-20)21-7-5-4-6-8-21)34-28(35-27(25)36)33-23-12-10-22(11-13-23)32-19(3)37;1-17(2)34-16-30-23-24(32-26(33-25(23)34)31-21-11-9-20(27)10-12-21)29-15-18-8-13-22(28-14-18)19-6-4-3-5-7-19;1-13(2)27-12-24-17-18(25-20(21)26-19(17)27)23-11-14-8-9-16(22-10-14)15-6-4-3-5-7-15;7-5-1-2-6(8)4-3-5/h4-9,14-15,17-18,22-23H,10-13,16H2,1-3H3,(H,32,37)(H2,30,33,34,35);3-8,13-14,16-17,20-21H,9-12,15,27H2,1-2H3,(H2,29,31,32,33);3-10,12-13H,11H2,1-2H3,(H,23,25,26);5-6H,1-4,7-8H2
InChIKeyHJUCEBFHIWFFJE-UHFFFAOYSA-N
MW1448.29 g/mol
LogP14.65
Rot. Bonds20

About 2-N-(4-aminocyclohexyl)-6-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-chloro-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurin-6-amine;cyclohexane-1,4-diamine;N-[4-[[6-[(6-phenyl-3-pyridinyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide

2-N-(4-aminocyclohexyl)-6-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-chloro-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurin-6-amine;cyclohexane-1,4-diamine;N-[4-[[6-[(6-phenyl-3-pyridinyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide (PubChem CID 158500146) has the molecular formula C80H99ClN24O and a molecular weight of 1448.29 g/mol. Its IUPAC name is 2-N-(4-aminocyclohexyl)-6-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-chloro-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurin-6-amine;cyclohexane-1,4-diamine;N-[4-[[6-[(6-phenyl-3-pyridinyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide.

Molecular Properties

Compound Name2-N-(4-aminocyclohexyl)-6-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-chloro-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurin-6-amine;cyclohexane-1,4-diamine;N-[4-[[6-[(6-phenyl-3-pyridinyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide
PubChem CID158500146
Molecular FormulaC80H99ClN24O
Molecular Weight1448.29 g/mol
Exact Mass1446.81
IUPAC Name2-N-(4-aminocyclohexyl)-6-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-chloro-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurin-6-amine;cyclohexane-1,4-diamine;N-[4-[[6-[(6-phenyl-3-pyridinyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide
SMILESCC(=O)NC1CCC(Nc2nc(NCc3ccc(-c4ccccc4)nc3)c3ncn(C(C)C)c3n2)CC1.CC(C)n1cnc2c(NCc3ccc(-c4ccccc4)nc3)nc(Cl)nc21.CC(C)n1cnc2c(NCc3ccc(-c4ccccc4)nc3)nc(NC3CCC(N)CC3)nc21.NC1CCC(N)CC1
InChIInChI=1S/C28H34N8O.C26H32N8.C20H19ClN6.C6H14N2/c1-18(2)36-17-31-25-26(30-16-20-9-14-24(29-15-20)21-7-5-4-6-8-21)34-28(35-27(25)36)33-23-12-10-22(11-13-23)32-19(3)37;1-17(2)34-16-30-23-24(32-26(33-25(23)34)31-21-11-9-20(27)10-12-21)29-15-18-8-13-22(28-14-18)19-6-4-3-5-7-19;1-13(2)27-12-24-17-18(25-20(21)26-19(17)27)23-11-14-8-9-16(22-10-14)15-6-4-3-5-7-15;7-5-1-2-6(8)4-3-5/h4-9,14-15,17-18,22-23H,10-13,16H2,1-3H3,(H,32,37)(H2,30,33,34,35);3-8,13-14,16-17,20-21H,9-12,15,27H2,1-2H3,(H2,29,31,32,33);3-10,12-13H,11H2,1-2H3,(H,23,25,26);5-6H,1-4,7-8H2
InChIKeyHJUCEBFHIWFFJE-UHFFFAOYSA-N
XLogP14.65
TPSA336.78 Ų
H-Bond Donors9
H-Bond Acceptors24
Rotatable Bonds20
Heavy Atoms106
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001448.29
LogP ≤ 514.65
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1024

Analyze 2-N-(4-aminocyclohexyl)-6-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-chloro-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurin-6-amine;cyclohexane-1,4-diamine;N-[4-[[6-[(6-phenyl-3-pyridinyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide with MolForge

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Related Compounds

Vevorisertib
CID 71138858
2-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]-1-pyrrolidin-1-ylethanone
CID 44431994
(2S)-2-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]-N,N-dimethylpropanamide
CID 44431995
1-[(1R,5S)-6-(2-methyl-5-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)-3-azabicyclo[3.1.0]hexan-3-yl]ethanone
CID 146316177
2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(4-pyridin-2-ylphenyl)methyl]purine-2,6-diamine
CID 10115260
2-(Benzhydrylamino)-1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]ethanone
CID 10503870
N-benzhydryl-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidine-1-carboxamide
CID 10694369
2-N-(4-aminocyclohexyl)-6-N-[(5-phenyl-2-pyridinyl)methyl]-9-propan-2-ylpurine-2,6-diamine
CID 20609923
2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(6-pyridin-2-yl-3-pyridinyl)methyl]purine-2,6-diamine
CID 21362603
2-N-(4-aminocyclohexyl)-6-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurine-2,6-diamine
CID 21362605
1-[(3S)-3-[[9-methyl-8-(6-methyl-3-pyridinyl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
CID 90168626
1-[(3S)-3-(2-methyl-5-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)pyrrolidin-1-yl]ethanone
CID 146316011

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-aminocyclohexyl)-6-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-chloro-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurin-6-amine;cyclohexane-1,4-diamine;N-[4-[[6-[(6-phenyl-3-pyridinyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide?
The IUPAC name of 2-N-(4-aminocyclohexyl)-6-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-chloro-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurin-6-amine;cyclohexane-1,4-diamine;N-[4-[[6-[(6-phenyl-3-pyridinyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide (CID 158500146) is 2-N-(4-aminocyclohexyl)-6-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-chloro-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurin-6-amine;cyclohexane-1,4-diamine;N-[4-[[6-[(6-phenyl-3-pyridinyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide.
What is the SMILES notation for 2-N-(4-aminocyclohexyl)-6-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-chloro-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurin-6-amine;cyclohexane-1,4-diamine;N-[4-[[6-[(6-phenyl-3-pyridinyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide?
The canonical SMILES for 2-N-(4-aminocyclohexyl)-6-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-chloro-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurin-6-amine;cyclohexane-1,4-diamine;N-[4-[[6-[(6-phenyl-3-pyridinyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide is CC(=O)NC1CCC(Nc2nc(NCc3ccc(-c4ccccc4)nc3)c3ncn(C(C)C)c3n2)CC1.CC(C)n1cnc2c(NCc3ccc(-c4ccccc4)nc3)nc(Cl)nc21.CC(C)n1cnc2c(NCc3ccc(-c4ccccc4)nc3)nc(NC3CCC(N)CC3)nc21.NC1CCC(N)CC1.
What is the InChIKey of 2-N-(4-aminocyclohexyl)-6-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-chloro-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurin-6-amine;cyclohexane-1,4-diamine;N-[4-[[6-[(6-phenyl-3-pyridinyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide?
The InChIKey is HJUCEBFHIWFFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8O.C26H32N8.C20H19ClN6.C6H14N2/c1-18(2)36-17-31-25-26(30-16-20-9-14-24(29-15-20)21-7-5-4-6-8-21)34-28(35-27(25)36)33-23-12-10-22(11-13-23)32-19(3)37;1-17(2)34-16-30-23-24(32-26(33-25(23)34)31-21-11-9-20(27)10-12-21)29-15-18-8-13-22(28-14-18)19-6-4-3-5-7-19;1-13(2)27-12-24-17-18(25-20(21)26-19(17)27)23-11-14-8-9-16(22-10-14)15-6-4-3-5-7-15;7-5-1-2-6(8)4-3-5/h4-9,14-15,17-18,22-23H,10-13,16H2,1-3H3,(H,32,37)(H2,30,33,34,35);3-8,13-14,16-17,20-21H,9-12,15,27H2,1-2H3,(H2,29,31,32,33);3-10,12-13H,11H2,1-2H3,(H,23,25,26);5-6H,1-4,7-8H2.
What are the key properties of 2-N-(4-aminocyclohexyl)-6-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-chloro-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurin-6-amine;cyclohexane-1,4-diamine;N-[4-[[6-[(6-phenyl-3-pyridinyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide?
2-N-(4-aminocyclohexyl)-6-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-chloro-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurin-6-amine;cyclohexane-1,4-diamine;N-[4-[[6-[(6-phenyl-3-pyridinyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide has a molecular weight of 1448.29 g/mol, XLogP of 14.65, 20 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-aminocyclohexyl)-6-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-chloro-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurin-6-amine;cyclohexane-1,4-diamine;N-[4-[[6-[(6-phenyl-3-pyridinyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide is sourced from PubChem (CID 158500146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).