7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-[3-[[2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-[5-(morpholine-4-carbonyl)-1-tetracyclo[3.3.1.03,9.07,9]nonanyl]-8-oxopurin-7-yl]methoxymethyl]-1-adamantyl]purin-8-one

C51H55N17O5 — CID 156571303

IUPAC7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-[3-[[2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-[5-(morpholine-4-carbonyl)-1-tetracyclo[3.3.1.03,9.07,9]nonanyl]-8-oxopurin-7-yl]methoxymethyl]-1-adamantyl]purin-8-one
SMILESCc1cc2ncnn2cc1Nc1ncc2c(n1)n(C13CC4CC(CC(COCn5c(=O)n(C67CC8CC9(C(=O)N%10CCOCC%10)CC(C6)C897)c6nc(Nc7cn8ncnc8cc7C)ncc65)(C4)C1)C3)c(=O)n2C
InChIInChI=1S/C51H55N17O5/c1-28-8-38-54-25-56-65(38)21-34(28)58-43-52-19-36-40(60-43)67(45(70)62(36)3)48-13-30-10-31(14-48)12-47(11-30,23-48)24-73-27-64-37-20-53-44(59-35-22-66-39(9-29(35)2)55-26-57-66)61-41(37)68(46(64)71)50-17-32-15-49(16-33(18-50)51(32,49)50)42(69)63-4-6-72-7-5-63/h8-9,19-22,25-26,30-33H,4-7,10-18,23-24,27H2,1-3H3,(H,52,58,60)(H,53,59,61)
InChIKeyXEUWKYWJCBPDTI-UHFFFAOYSA-N
MW986.11 g/mol
LogP4.57
Rot. Bonds11

About 7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-[3-[[2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-[5-(morpholine-4-carbonyl)-1-tetracyclo[3.3.1.03,9.07,9]nonanyl]-8-oxopurin-7-yl]methoxymethyl]-1-adamantyl]purin-8-one

7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-[3-[[2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-[5-(morpholine-4-carbonyl)-1-tetracyclo[3.3.1.03,9.07,9]nonanyl]-8-oxopurin-7-yl]methoxymethyl]-1-adamantyl]purin-8-one (PubChem CID 156571303) has the molecular formula C51H55N17O5 and a molecular weight of 986.11 g/mol. Its IUPAC name is 7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-[3-[[2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-[5-(morpholine-4-carbonyl)-1-tetracyclo[3.3.1.03,9.07,9]nonanyl]-8-oxopurin-7-yl]methoxymethyl]-1-adamantyl]purin-8-one.

Molecular Properties

Compound Name7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-[3-[[2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-[5-(morpholine-4-carbonyl)-1-tetracyclo[3.3.1.03,9.07,9]nonanyl]-8-oxopurin-7-yl]methoxymethyl]-1-adamantyl]purin-8-one
PubChem CID156571303
Molecular FormulaC51H55N17O5
Molecular Weight986.11 g/mol
Exact Mass985.46
IUPAC Name7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-[3-[[2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-[5-(morpholine-4-carbonyl)-1-tetracyclo[3.3.1.03,9.07,9]nonanyl]-8-oxopurin-7-yl]methoxymethyl]-1-adamantyl]purin-8-one
SMILESCc1cc2ncnn2cc1Nc1ncc2c(n1)n(C13CC4CC(CC(COCn5c(=O)n(C67CC8CC9(C(=O)N%10CCOCC%10)CC(C6)C897)c6nc(Nc7cn8ncnc8cc7C)ncc65)(C4)C1)C3)c(=O)n2C
InChIInChI=1S/C51H55N17O5/c1-28-8-38-54-25-56-65(38)21-34(28)58-43-52-19-36-40(60-43)67(45(70)62(36)3)48-13-30-10-31(14-48)12-47(11-30,23-48)24-73-27-64-37-20-53-44(59-35-22-66-39(9-29(35)2)55-26-57-66)61-41(37)68(46(64)71)50-17-32-15-49(16-33(18-50)51(32,49)50)42(69)63-4-6-72-7-5-63/h8-9,19-22,25-26,30-33H,4-7,10-18,23-24,27H2,1-3H3,(H,52,58,60)(H,53,59,61)
InChIKeyXEUWKYWJCBPDTI-UHFFFAOYSA-N
XLogP4.57
TPSA228.63 Ų
H-Bond Donors2
H-Bond Acceptors21
Rotatable Bonds11
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500986.11
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1021

Analyze 7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-[3-[[2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-[5-(morpholine-4-carbonyl)-1-tetracyclo[3.3.1.03,9.07,9]nonanyl]-8-oxopurin-7-yl]methoxymethyl]-1-adamantyl]purin-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-[3-[[2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-[5-(morpholine-4-carbonyl)-1-tetracyclo[3.3.1.03,9.07,9]nonanyl]-8-oxopurin-7-yl]methoxymethyl]-1-adamantyl]purin-8-one?
The IUPAC name of 7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-[3-[[2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-[5-(morpholine-4-carbonyl)-1-tetracyclo[3.3.1.03,9.07,9]nonanyl]-8-oxopurin-7-yl]methoxymethyl]-1-adamantyl]purin-8-one (CID 156571303) is 7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-[3-[[2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-[5-(morpholine-4-carbonyl)-1-tetracyclo[3.3.1.03,9.07,9]nonanyl]-8-oxopurin-7-yl]methoxymethyl]-1-adamantyl]purin-8-one.
What is the SMILES notation for 7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-[3-[[2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-[5-(morpholine-4-carbonyl)-1-tetracyclo[3.3.1.03,9.07,9]nonanyl]-8-oxopurin-7-yl]methoxymethyl]-1-adamantyl]purin-8-one?
The canonical SMILES for 7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-[3-[[2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-[5-(morpholine-4-carbonyl)-1-tetracyclo[3.3.1.03,9.07,9]nonanyl]-8-oxopurin-7-yl]methoxymethyl]-1-adamantyl]purin-8-one is Cc1cc2ncnn2cc1Nc1ncc2c(n1)n(C13CC4CC(CC(COCn5c(=O)n(C67CC8CC9(C(=O)N%10CCOCC%10)CC(C6)C897)c6nc(Nc7cn8ncnc8cc7C)ncc65)(C4)C1)C3)c(=O)n2C.
What is the InChIKey of 7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-[3-[[2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-[5-(morpholine-4-carbonyl)-1-tetracyclo[3.3.1.03,9.07,9]nonanyl]-8-oxopurin-7-yl]methoxymethyl]-1-adamantyl]purin-8-one?
The InChIKey is XEUWKYWJCBPDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H55N17O5/c1-28-8-38-54-25-56-65(38)21-34(28)58-43-52-19-36-40(60-43)67(45(70)62(36)3)48-13-30-10-31(14-48)12-47(11-30,23-48)24-73-27-64-37-20-53-44(59-35-22-66-39(9-29(35)2)55-26-57-66)61-41(37)68(46(64)71)50-17-32-15-49(16-33(18-50)51(32,49)50)42(69)63-4-6-72-7-5-63/h8-9,19-22,25-26,30-33H,4-7,10-18,23-24,27H2,1-3H3,(H,52,58,60)(H,53,59,61).
What are the key properties of 7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-[3-[[2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-[5-(morpholine-4-carbonyl)-1-tetracyclo[3.3.1.03,9.07,9]nonanyl]-8-oxopurin-7-yl]methoxymethyl]-1-adamantyl]purin-8-one?
7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-[3-[[2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-[5-(morpholine-4-carbonyl)-1-tetracyclo[3.3.1.03,9.07,9]nonanyl]-8-oxopurin-7-yl]methoxymethyl]-1-adamantyl]purin-8-one has a molecular weight of 986.11 g/mol, XLogP of 4.57, 11 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-[3-[[2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-[5-(morpholine-4-carbonyl)-1-tetracyclo[3.3.1.03,9.07,9]nonanyl]-8-oxopurin-7-yl]methoxymethyl]-1-adamantyl]purin-8-one is sourced from PubChem (CID 156571303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).