[4-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-morpholin-4-ylmethanone;6-N-cyclohexyl-2-N-(2-methoxy-4-piperazin-1-ylphenyl)-7H-purine-2,6-diamine;trinonacontahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123,125,127,129,131,133,135,137,139,141,143,145,147,149,151,153,155,157,159,161,163,165,167,169,171,173,175,177,179,181,183,185,187,189,191-hexanonacontayne

C242H71N17O4 — CID 157378100

About [4-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-morpholin-4-ylmethanone;6-N-cyclohexyl-2-N-(2-methoxy-4-piperazin-1-ylphenyl)-7H-purine-2,6-diamine;trinonacontahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123,125,127,129,131,133,135,137,139,141,143,145,147,149,151,153,155,157,159,161,163,165,167,169,171,173,175,177,179,181,183,185,187,189,191-hexanonacontayne

[4-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-morpholin-4-ylmethanone;6-N-cyclohexyl-2-N-(2-methoxy-4-piperazin-1-ylphenyl)-7H-purine-2,6-diamine;trinonacontahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123,125,127,129,131,133,135,137,139,141,143,145,147,149,151,153,155,157,159,161,163,165,167,169,171,173,175,177,179,181,183,185,187,189,191-hexanonacontayne (PubChem CID 157378100) has the molecular formula C242H71N17O4 and a molecular weight of 3280.34 g/mol. Its IUPAC name is [4-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-morpholin-4-ylmethanone;6-N-cyclohexyl-2-N-(2-methoxy-4-piperazin-1-ylphenyl)-7H-purine-2,6-diamine;trinonacontahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123,125,127,129,131,133,135,137,139,141,143,145,147,149,151,153,155,157,159,161,163,165,167,169,171,173,175,177,179,181,183,185,187,189,191-hexanonacontayne.

Molecular Properties

• Compound Name: [4-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-morpholin-4-ylmethanone;6-N-cyclohexyl-2-N-(2-methoxy-4-piperazin-1-ylphenyl)-7H-purine-2,6-diamine;trinonacontahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123,125,127,129,131,133,135,137,139,141,143,145,147,149,151,153,155,157,159,161,163,165,167,169,171,173,175,177,179,181,183,185,187,189,191-hexanonacontayne
• PubChem CID: 157378100
• Molecular Formula: C242H71N17O4
• Molecular Weight: 3280.34 g/mol
• Exact Mass: 3277.59
• IUPAC Name: [4-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-morpholin-4-ylmethanone;6-N-cyclohexyl-2-N-(2-methoxy-4-piperazin-1-ylphenyl)-7H-purine-2,6-diamine;trinonacontahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123,125,127,129,131,133,135,137,139,141,143,145,147,149,151,153,155,157,159,161,163,165,167,169,171,173,175,177,179,181,183,185,187,189,191-hexanonacontayne
• SMILES: 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#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#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.COc1cc(N2CCN(C(=O)N3CCOCC3)CC2)ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1.COc1cc(N2CCNCC2)ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1
• InChI: InChI=1S/C193H4.C27H37N9O3.C22H30N8O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-87-89-91-93-95-97-99-101-103-105-107-109-111-113-115-117-119-121-123-125-127-129-131-133-135-137-139-141-143-145-147-149-151-153-155-157-159-161-163-165-167-169-171-173-175-177-179-181-183-185-187-189-191-193-192-190-188-186-184-182-180-178-176-174-172-170-168-166-164-162-160-158-156-154-152-150-148-146-144-142-140-138-136-134-132-130-128-126-124-122-120-118-116-114-112-110-108-106-104-102-100-98-96-94-92-90-88-86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-38-22-17-20(34-9-11-35(12-10-34)27(37)36-13-15-39-16-14-36)7-8-21(22)31-26-32-24-23(28-18-29-24)25(33-26)30-19-5-3-2-4-6-19;1-31-18-13-16(30-11-9-23-10-12-30)7-8-17(18)27-22-28-20-19(24-14-25-20)21(29-22)26-15-5-3-2-4-6-15/h1H,2H3;7-8,17-19H,2-6,9-16H2,1H3,(H3,28,29,30,31,32,33);7-8,13-15,23H,2-6,9-12H2,1H3,(H3,24,25,26,27,28,29)
• InChIKey: BKNZCNUWIMEKJT-UHFFFAOYSA-N
• XLogP: 7.65
• TPSA: 226.79 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 263
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3280.34
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-morpholin-4-ylmethanone;6-N-cyclohexyl-2-N-(2-methoxy-4-piperazin-1-ylphenyl)-7H-purine-2,6-diamine;trinonacontahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123,125,127,129,131,133,135,137,139,141,143,145,147,149,151,153,155,157,159,161,163,165,167,169,171,173,175,177,179,181,183,185,187,189,191-hexanonacontayne?

The IUPAC name of [4-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-morpholin-4-ylmethanone;6-N-cyclohexyl-2-N-(2-methoxy-4-piperazin-1-ylphenyl)-7H-purine-2,6-diamine;trinonacontahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123,125,127,129,131,133,135,137,139,141,143,145,147,149,151,153,155,157,159,161,163,165,167,169,171,173,175,177,179,181,183,185,187,189,191-hexanonacontayne (CID 157378100) is [4-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-morpholin-4-ylmethanone;6-N-cyclohexyl-2-N-(2-methoxy-4-piperazin-1-ylphenyl)-7H-purine-2,6-diamine;trinonacontahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123,125,127,129,131,133,135,137,139,141,143,145,147,149,151,153,155,157,159,161,163,165,167,169,171,173,175,177,179,181,183,185,187,189,191-hexanonacontayne.

What is the SMILES notation for [4-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-morpholin-4-ylmethanone;6-N-cyclohexyl-2-N-(2-methoxy-4-piperazin-1-ylphenyl)-7H-purine-2,6-diamine;trinonacontahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123,125,127,129,131,133,135,137,139,141,143,145,147,149,151,153,155,157,159,161,163,165,167,169,171,173,175,177,179,181,183,185,187,189,191-hexanonacontayne?

The canonical SMILES for [4-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-morpholin-4-ylmethanone;6-N-cyclohexyl-2-N-(2-methoxy-4-piperazin-1-ylphenyl)-7H-purine-2,6-diamine;trinonacontahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123,125,127,129,131,133,135,137,139,141,143,145,147,149,151,153,155,157,159,161,163,165,167,169,171,173,175,177,179,181,183,185,187,189,191-hexanonacontayne 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#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#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.COc1cc(N2CCN(C(=O)N3CCOCC3)CC2)ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1.COc1cc(N2CCNCC2)ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1.

What is the InChIKey of [4-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-morpholin-4-ylmethanone;6-N-cyclohexyl-2-N-(2-methoxy-4-piperazin-1-ylphenyl)-7H-purine-2,6-diamine;trinonacontahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123,125,127,129,131,133,135,137,139,141,143,145,147,149,151,153,155,157,159,161,163,165,167,169,171,173,175,177,179,181,183,185,187,189,191-hexanonacontayne?

The InChIKey is BKNZCNUWIMEKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C193H4.C27H37N9O3.C22H30N8O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-87-89-91-93-95-97-99-101-103-105-107-109-111-113-115-117-119-121-123-125-127-129-131-133-135-137-139-141-143-145-147-149-151-153-155-157-159-161-163-165-167-169-171-173-175-177-179-181-183-185-187-189-191-193-192-190-188-186-184-182-180-178-176-174-172-170-168-166-164-162-160-158-156-154-152-150-148-146-144-142-140-138-136-134-132-130-128-126-124-122-120-118-116-114-112-110-108-106-104-102-100-98-96-94-92-90-88-86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-38-22-17-20(34-9-11-35(12-10-34)27(37)36-13-15-39-16-14-36)7-8-21(22)31-26-32-24-23(28-18-29-24)25(33-26)30-19-5-3-2-4-6-19;1-31-18-13-16(30-11-9-23-10-12-30)7-8-17(18)27-22-28-20-19(24-14-25-20)21(29-22)26-15-5-3-2-4-6-15/h1H,2H3;7-8,17-19H,2-6,9-16H2,1H3,(H3,28,29,30,31,32,33);7-8,13-15,23H,2-6,9-12H2,1H3,(H3,24,25,26,27,28,29).

What are the key properties of [4-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-morpholin-4-ylmethanone;6-N-cyclohexyl-2-N-(2-methoxy-4-piperazin-1-ylphenyl)-7H-purine-2,6-diamine;trinonacontahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123,125,127,129,131,133,135,137,139,141,143,145,147,149,151,153,155,157,159,161,163,165,167,169,171,173,175,177,179,181,183,185,187,189,191-hexanonacontayne?

[4-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-morpholin-4-ylmethanone;6-N-cyclohexyl-2-N-(2-methoxy-4-piperazin-1-ylphenyl)-7H-purine-2,6-diamine;trinonacontahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123,125,127,129,131,133,135,137,139,141,143,145,147,149,151,153,155,157,159,161,163,165,167,169,171,173,175,177,179,181,183,185,187,189,191-hexanonacontayne has a molecular weight of 3280.34 g/mol, XLogP of 7.65, 12 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-morpholin-4-ylmethanone;6-N-cyclohexyl-2-N-(2-methoxy-4-piperazin-1-ylphenyl)-7H-purine-2,6-diamine;trinonacontahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123,125,127,129,131,133,135,137,139,141,143,145,147,149,151,153,155,157,159,161,163,165,167,169,171,173,175,177,179,181,183,185,187,189,191-hexanonacontayne is sourced from PubChem (CID 157378100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).