2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(4-pyridin-3-ylphenyl)methyl]purine-2,6-diamine;cyclohexane-1,4-diamine;ethanol;N-[4-[[9-propan-2-yl-6-[(4-pyridin-3-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]acetamide

C62H86N18O2 — CID 157377735

IUPAC2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(4-pyridin-3-ylphenyl)methyl]purine-2,6-diamine;cyclohexane-1,4-diamine;ethanol;N-[4-[[9-propan-2-yl-6-[(4-pyridin-3-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]acetamide
SMILESCC(=O)NC1CCC(Nc2nc(NCc3ccc(-c4cccnc4)cc3)c3ncn(C(C)C)c3n2)CC1.CC(C)n1cnc2c(NCc3ccc(-c4cccnc4)cc3)nc(NC3CCC(N)CC3)nc21.CCO.NC1CCC(N)CC1
InChIInChI=1S/C28H34N8O.C26H32N8.C6H14N2.C2H6O/c1-18(2)36-17-31-25-26(30-15-20-6-8-21(9-7-20)22-5-4-14-29-16-22)34-28(35-27(25)36)33-24-12-10-23(11-13-24)32-19(3)37;1-17(2)34-16-30-23-24(32-26(33-25(23)34)31-22-11-9-21(27)10-12-22)29-14-18-5-7-19(8-6-18)20-4-3-13-28-15-20;7-5-1-2-6(8)4-3-5;1-2-3/h4-9,14,16-18,23-24H,10-13,15H2,1-3H3,(H,32,37)(H2,30,33,34,35);3-8,13,15-17,21-22H,9-12,14,27H2,1-2H3,(H2,29,31,32,33);5-6H,1-4,7-8H2;3H,2H2,1H3
InChIKeyBKMYWYHTWHJXKN-UHFFFAOYSA-N
MW1115.49 g/mol
LogP9.92
Rot. Bonds15

About 2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(4-pyridin-3-ylphenyl)methyl]purine-2,6-diamine;cyclohexane-1,4-diamine;ethanol;N-[4-[[9-propan-2-yl-6-[(4-pyridin-3-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]acetamide

2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(4-pyridin-3-ylphenyl)methyl]purine-2,6-diamine;cyclohexane-1,4-diamine;ethanol;N-[4-[[9-propan-2-yl-6-[(4-pyridin-3-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]acetamide (PubChem CID 157377735) has the molecular formula C62H86N18O2 and a molecular weight of 1115.49 g/mol. Its IUPAC name is 2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(4-pyridin-3-ylphenyl)methyl]purine-2,6-diamine;cyclohexane-1,4-diamine;ethanol;N-[4-[[9-propan-2-yl-6-[(4-pyridin-3-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]acetamide.

Molecular Properties

Compound Name2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(4-pyridin-3-ylphenyl)methyl]purine-2,6-diamine;cyclohexane-1,4-diamine;ethanol;N-[4-[[9-propan-2-yl-6-[(4-pyridin-3-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]acetamide
PubChem CID157377735
Molecular FormulaC62H86N18O2
Molecular Weight1115.49 g/mol
Exact Mass1114.72
IUPAC Name2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(4-pyridin-3-ylphenyl)methyl]purine-2,6-diamine;cyclohexane-1,4-diamine;ethanol;N-[4-[[9-propan-2-yl-6-[(4-pyridin-3-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]acetamide
SMILESCC(=O)NC1CCC(Nc2nc(NCc3ccc(-c4cccnc4)cc3)c3ncn(C(C)C)c3n2)CC1.CC(C)n1cnc2c(NCc3ccc(-c4cccnc4)cc3)nc(NC3CCC(N)CC3)nc21.CCO.NC1CCC(N)CC1
InChIInChI=1S/C28H34N8O.C26H32N8.C6H14N2.C2H6O/c1-18(2)36-17-31-25-26(30-15-20-6-8-21(9-7-20)22-5-4-14-29-16-22)34-28(35-27(25)36)33-24-12-10-23(11-13-24)32-19(3)37;1-17(2)34-16-30-23-24(32-26(33-25(23)34)31-22-11-9-21(27)10-12-22)29-14-18-5-7-19(8-6-18)20-4-3-13-28-15-20;7-5-1-2-6(8)4-3-5;1-2-3/h4-9,14,16-18,23-24H,10-13,15H2,1-3H3,(H,32,37)(H2,30,33,34,35);3-8,13,15-17,21-22H,9-12,14,27H2,1-2H3,(H2,29,31,32,33);5-6H,1-4,7-8H2;3H,2H2,1H3
InChIKeyBKMYWYHTWHJXKN-UHFFFAOYSA-N
XLogP9.92
TPSA288.49 Ų
H-Bond Donors9
H-Bond Acceptors19
Rotatable Bonds15
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001115.49
LogP ≤ 59.92
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1019

Analyze 2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(4-pyridin-3-ylphenyl)methyl]purine-2,6-diamine;cyclohexane-1,4-diamine;ethanol;N-[4-[[9-propan-2-yl-6-[(4-pyridin-3-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]acetamide with MolForge

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Related Compounds

Ethanone, 1-(7,8-dihydro-2-((9-(trans-4-methylcyclohexyl)-9H-pyrido(4',3':4,5)pyrrolo(2,3-d)pyrimidin-2-yl)amino)-1,6-naphthyridin-6(5H)-yl)-2-hydroxy-
CID 60202647
(2R)-2-({9-(1-methylethyl)-6-[(4-pyridin-2-ylbenzyl)amino]-9H-purin-2-yl}amino)butan-1-ol
CID 10224714
Vevorisertib
CID 71138858
(2S)-2-[[9-propan-2-yl-6-[[4-(2-pyridinyl)phenyl]methylamino]-2-purinyl]amino]-1-butanol
CID 25211051
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
8-(4,4-dimethylcyclohexyl)-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 58299870
3-[2-butyl-7-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridin-6-yl]-1,1-diphenylurea
CID 44309903
(2R)-2-[[9-propan-2-yl-6-[(4-pyridin-3-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol
CID 9802824
2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(4-pyridin-2-ylphenyl)methyl]purine-2,6-diamine
CID 10115260
2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(4-pyridin-3-ylphenyl)methyl]purine-2,6-diamine
CID 12111715
2-N-(4-aminocyclohexyl)-6-N-[(5-phenyl-2-pyridinyl)methyl]-9-propan-2-ylpurine-2,6-diamine
CID 20609923
2-((9-Isopropyl-6-((4-(pyridin-2-yl)benzyl)amino)-9H-purin-2-yl)amino)butan-1-ol
CID 21362564

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(4-pyridin-3-ylphenyl)methyl]purine-2,6-diamine;cyclohexane-1,4-diamine;ethanol;N-[4-[[9-propan-2-yl-6-[(4-pyridin-3-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]acetamide?
The IUPAC name of 2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(4-pyridin-3-ylphenyl)methyl]purine-2,6-diamine;cyclohexane-1,4-diamine;ethanol;N-[4-[[9-propan-2-yl-6-[(4-pyridin-3-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]acetamide (CID 157377735) is 2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(4-pyridin-3-ylphenyl)methyl]purine-2,6-diamine;cyclohexane-1,4-diamine;ethanol;N-[4-[[9-propan-2-yl-6-[(4-pyridin-3-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]acetamide.
What is the SMILES notation for 2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(4-pyridin-3-ylphenyl)methyl]purine-2,6-diamine;cyclohexane-1,4-diamine;ethanol;N-[4-[[9-propan-2-yl-6-[(4-pyridin-3-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]acetamide?
The canonical SMILES for 2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(4-pyridin-3-ylphenyl)methyl]purine-2,6-diamine;cyclohexane-1,4-diamine;ethanol;N-[4-[[9-propan-2-yl-6-[(4-pyridin-3-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]acetamide is CC(=O)NC1CCC(Nc2nc(NCc3ccc(-c4cccnc4)cc3)c3ncn(C(C)C)c3n2)CC1.CC(C)n1cnc2c(NCc3ccc(-c4cccnc4)cc3)nc(NC3CCC(N)CC3)nc21.CCO.NC1CCC(N)CC1.
What is the InChIKey of 2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(4-pyridin-3-ylphenyl)methyl]purine-2,6-diamine;cyclohexane-1,4-diamine;ethanol;N-[4-[[9-propan-2-yl-6-[(4-pyridin-3-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]acetamide?
The InChIKey is BKMYWYHTWHJXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8O.C26H32N8.C6H14N2.C2H6O/c1-18(2)36-17-31-25-26(30-15-20-6-8-21(9-7-20)22-5-4-14-29-16-22)34-28(35-27(25)36)33-24-12-10-23(11-13-24)32-19(3)37;1-17(2)34-16-30-23-24(32-26(33-25(23)34)31-22-11-9-21(27)10-12-22)29-14-18-5-7-19(8-6-18)20-4-3-13-28-15-20;7-5-1-2-6(8)4-3-5;1-2-3/h4-9,14,16-18,23-24H,10-13,15H2,1-3H3,(H,32,37)(H2,30,33,34,35);3-8,13,15-17,21-22H,9-12,14,27H2,1-2H3,(H2,29,31,32,33);5-6H,1-4,7-8H2;3H,2H2,1H3.
What are the key properties of 2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(4-pyridin-3-ylphenyl)methyl]purine-2,6-diamine;cyclohexane-1,4-diamine;ethanol;N-[4-[[9-propan-2-yl-6-[(4-pyridin-3-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]acetamide?
2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(4-pyridin-3-ylphenyl)methyl]purine-2,6-diamine;cyclohexane-1,4-diamine;ethanol;N-[4-[[9-propan-2-yl-6-[(4-pyridin-3-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]acetamide has a molecular weight of 1115.49 g/mol, XLogP of 9.92, 15 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(4-pyridin-3-ylphenyl)methyl]purine-2,6-diamine;cyclohexane-1,4-diamine;ethanol;N-[4-[[9-propan-2-yl-6-[(4-pyridin-3-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]acetamide is sourced from PubChem (CID 157377735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).