2-chloro-N-cyclohexyl-7H-purin-6-amine;4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methylbenzoic acid;4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methyl-N-(2-pyridin-3-ylethyl)benzamide;hexaoctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85-tritetracontayne;2-methyloxolane

C147H78ClN19O4 — CID 158735419

IUPAC2-chloro-N-cyclohexyl-7H-purin-6-amine;4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methylbenzoic acid;4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methyl-N-(2-pyridin-3-ylethyl)benzamide;hexaoctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85-tritetracontayne;2-methyloxolane
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.CC1CCCO1.Cc1cc(C(=O)NCCc2cccnc2)ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1.Cc1cc(C(=O)O)ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1.Clc1nc(NC2CCCCC2)c2[nH]cnc2n1
InChIInChI=1S/C86H2.C26H30N8O.C19H22N6O2.C11H14ClN5.C5H10O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-17-14-19(25(35)28-13-11-18-6-5-12-27-15-18)9-10-21(17)32-26-33-23-22(29-16-30-23)24(34-26)31-20-7-3-2-4-8-20;1-11-9-12(18(26)27)7-8-14(11)23-19-24-16-15(20-10-21-16)17(25-19)22-13-5-3-2-4-6-13;12-11-16-9-8(13-6-14-9)10(17-11)15-7-4-2-1-3-5-7;1-5-3-2-4-6-5/h1-2H;5-6,9-10,12,14-16,20H,2-4,7-8,11,13H2,1H3,(H,28,35)(H3,29,30,31,32,33,34);7-10,13H,2-6H2,1H3,(H,26,27)(H3,20,21,22,23,24,25);6-7H,1-5H2,(H2,13,14,15,16,17);5H,2-4H2,1H3
InChIKeyILPRNEBWNSEEMK-UHFFFAOYSA-N
MW2209.82 g/mol
LogP12.69
Rot. Bonds15

About 2-chloro-N-cyclohexyl-7H-purin-6-amine;4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methylbenzoic acid;4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methyl-N-(2-pyridin-3-ylethyl)benzamide;hexaoctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85-tritetracontayne;2-methyloxolane

2-chloro-N-cyclohexyl-7H-purin-6-amine;4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methylbenzoic acid;4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methyl-N-(2-pyridin-3-ylethyl)benzamide;hexaoctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85-tritetracontayne;2-methyloxolane (PubChem CID 158735419) has the molecular formula C147H78ClN19O4 and a molecular weight of 2209.82 g/mol. Its IUPAC name is 2-chloro-N-cyclohexyl-7H-purin-6-amine;4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methylbenzoic acid;4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methyl-N-(2-pyridin-3-ylethyl)benzamide;hexaoctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85-tritetracontayne;2-methyloxolane.

Molecular Properties

Compound Name2-chloro-N-cyclohexyl-7H-purin-6-amine;4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methylbenzoic acid;4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methyl-N-(2-pyridin-3-ylethyl)benzamide;hexaoctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85-tritetracontayne;2-methyloxolane
PubChem CID158735419
Molecular FormulaC147H78ClN19O4
Molecular Weight2209.82 g/mol
Exact Mass2207.62
IUPAC Name2-chloro-N-cyclohexyl-7H-purin-6-amine;4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methylbenzoic acid;4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methyl-N-(2-pyridin-3-ylethyl)benzamide;hexaoctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85-tritetracontayne;2-methyloxolane
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.CC1CCCO1.Cc1cc(C(=O)NCCc2cccnc2)ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1.Cc1cc(C(=O)O)ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1.Clc1nc(NC2CCCCC2)c2[nH]cnc2n1
InChIInChI=1S/C86H2.C26H30N8O.C19H22N6O2.C11H14ClN5.C5H10O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-17-14-19(25(35)28-13-11-18-6-5-12-27-15-18)9-10-21(17)32-26-33-23-22(29-16-30-23)24(34-26)31-20-7-3-2-4-8-20;1-11-9-12(18(26)27)7-8-14(11)23-19-24-16-15(20-10-21-16)17(25-19)22-13-5-3-2-4-6-13;12-11-16-9-8(13-6-14-9)10(17-11)15-7-4-2-1-3-5-7;1-5-3-2-4-6-5/h1-2H;5-6,9-10,12,14-16,20H,2-4,7-8,11,13H2,1H3,(H,28,35)(H3,29,30,31,32,33,34);7-10,13H,2-6H2,1H3,(H,26,27)(H3,20,21,22,23,24,25);6-7H,1-5H2,(H2,13,14,15,16,17);5H,2-4H2,1H3
InChIKeyILPRNEBWNSEEMK-UHFFFAOYSA-N
XLogP12.69
TPSA312.05 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms171
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002209.82
LogP ≤ 512.69
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-chloro-N-cyclohexyl-7H-purin-6-amine;4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methylbenzoic acid;4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methyl-N-(2-pyridin-3-ylethyl)benzamide;hexaoctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85-tritetracontayne;2-methyloxolane with MolForge

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Related Compounds

tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-methylpyrimidin-2-yl)methyl]pyrrolidine-1-carboxylate;2-chloro-5-methylpyrimidine;N-[4-[(3S)-3-[(5-methylpyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-methyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyridine;4-(prop-2-enoylamino)benzoic acid;2,2,2-trifluoroacetaldehyde
CID 161816300
4-[[6-[6-[4-[(2-Methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-9-(oxan-2-yl)purin-2-yl]amino]benzoic acid
CID 68482934
4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indole-8-carboxylic acid;N-[4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indol-8-yl]-2-phenylacetamide
CID 88063868
[6-(cyclohexylamino)-2-[2-methyl-4-(2-pyridin-3-ylethylcarbamoyl)anilino]-7H-purin-8-yl]methyl 4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methylbenzoate
CID 144060960
Tert-butyl 4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoyl]amino]benzoate;4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoyl]amino]benzoic acid
CID 157116867
tert-butyl (3R,4S)-3-amino-4-methylpyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-methyl-4-(quinazolin-2-ylmethyl)pyrrolidine-1-carboxylate;2-chloroquinazoline;methane;2-[[(3R,4R)-4-methylpyrrolidin-3-yl]methyl]quinazoline;N-[4-[(3R,4R)-3-methyl-4-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;4-(prop-2-enoylamino)benzoic acid
CID 157286497
6-Chloro-1-methylimidazo[4,5-c]pyridine;ethyl 4-[ethyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]benzoate;ethyl 4-[(1-methylimidazo[4,5-c]pyridin-6-yl)amino]benzoate;[4-[ethyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]phenyl]methanol
CID 157306228
3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]benzoic acid;3-[(1S)-1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-phenylbenzamide
CID 157458948
3-[(5-benzoyl-7H-cyclopenta[d]pyrimidin-4-yl)methyl]-N-(3-piperidin-1-ylpropyl)benzamide;1-[4-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-imidazol-1-ylpropan-2-one;1-[4-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-4-pyridin-3-ylbutan-2-one;tert-butyl 2-[4-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]acetate;tert-butyl 3-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]propanoate;[4-[3-(hydroxymethyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone
CID 157590823
N,1-dimethylimidazo[4,5-c]pyridin-6-amine;[3-methyl-4-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]phenyl]methanol;methyl 3-methyl-4-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]benzoate
CID 157670062
1-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea;(3R)-N,N-dimethylpyrrolidin-3-amine;methane;4-[[4-[4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]carbamoylamino]benzoic acid
CID 157754568
4-aminobenzoic acid;1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea;N,N-dimethylpiperidin-4-amine;methane;4-[4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]aniline;4-[[4-[4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]carbamoylamino]benzoic acid
CID 158011308

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-cyclohexyl-7H-purin-6-amine;4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methylbenzoic acid;4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methyl-N-(2-pyridin-3-ylethyl)benzamide;hexaoctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85-tritetracontayne;2-methyloxolane?
The IUPAC name of 2-chloro-N-cyclohexyl-7H-purin-6-amine;4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methylbenzoic acid;4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methyl-N-(2-pyridin-3-ylethyl)benzamide;hexaoctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85-tritetracontayne;2-methyloxolane (CID 158735419) is 2-chloro-N-cyclohexyl-7H-purin-6-amine;4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methylbenzoic acid;4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methyl-N-(2-pyridin-3-ylethyl)benzamide;hexaoctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85-tritetracontayne;2-methyloxolane.
What is the SMILES notation for 2-chloro-N-cyclohexyl-7H-purin-6-amine;4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methylbenzoic acid;4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methyl-N-(2-pyridin-3-ylethyl)benzamide;hexaoctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85-tritetracontayne;2-methyloxolane?
The canonical SMILES for 2-chloro-N-cyclohexyl-7H-purin-6-amine;4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methylbenzoic acid;4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methyl-N-(2-pyridin-3-ylethyl)benzamide;hexaoctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85-tritetracontayne;2-methyloxolane is C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.CC1CCCO1.Cc1cc(C(=O)NCCc2cccnc2)ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1.Cc1cc(C(=O)O)ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1.Clc1nc(NC2CCCCC2)c2[nH]cnc2n1.
What is the InChIKey of 2-chloro-N-cyclohexyl-7H-purin-6-amine;4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methylbenzoic acid;4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methyl-N-(2-pyridin-3-ylethyl)benzamide;hexaoctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85-tritetracontayne;2-methyloxolane?
The InChIKey is ILPRNEBWNSEEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H2.C26H30N8O.C19H22N6O2.C11H14ClN5.C5H10O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-17-14-19(25(35)28-13-11-18-6-5-12-27-15-18)9-10-21(17)32-26-33-23-22(29-16-30-23)24(34-26)31-20-7-3-2-4-8-20;1-11-9-12(18(26)27)7-8-14(11)23-19-24-16-15(20-10-21-16)17(25-19)22-13-5-3-2-4-6-13;12-11-16-9-8(13-6-14-9)10(17-11)15-7-4-2-1-3-5-7;1-5-3-2-4-6-5/h1-2H;5-6,9-10,12,14-16,20H,2-4,7-8,11,13H2,1H3,(H,28,35)(H3,29,30,31,32,33,34);7-10,13H,2-6H2,1H3,(H,26,27)(H3,20,21,22,23,24,25);6-7H,1-5H2,(H2,13,14,15,16,17);5H,2-4H2,1H3.
What are the key properties of 2-chloro-N-cyclohexyl-7H-purin-6-amine;4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methylbenzoic acid;4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methyl-N-(2-pyridin-3-ylethyl)benzamide;hexaoctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85-tritetracontayne;2-methyloxolane?
2-chloro-N-cyclohexyl-7H-purin-6-amine;4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methylbenzoic acid;4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methyl-N-(2-pyridin-3-ylethyl)benzamide;hexaoctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85-tritetracontayne;2-methyloxolane has a molecular weight of 2209.82 g/mol, XLogP of 12.69, 15 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-cyclohexyl-7H-purin-6-amine;4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methylbenzoic acid;4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methyl-N-(2-pyridin-3-ylethyl)benzamide;hexaoctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85-tritetracontayne;2-methyloxolane is sourced from PubChem (CID 158735419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).