6-amino-2-(2-methoxyethoxy)-9-[[4-[(2-morpholin-4-ylethylamino)methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[4-[(2-piperazin-1-ylethylamino)methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[4-[(2-piperidin-2-ylethylamino)methyl]phenyl]methyl]-7H-purin-8-one

C67H96N22O10 — CID 157249358

IUPAC6-amino-2-(2-methoxyethoxy)-9-[[4-[(2-morpholin-4-ylethylamino)methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[4-[(2-piperazin-1-ylethylamino)methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[4-[(2-piperidin-2-ylethylamino)methyl]phenyl]methyl]-7H-purin-8-one
SMILESCOCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CNCCC4CCCCN4)cc3)c2n1.COCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CNCCN4CCNCC4)cc3)c2n1.COCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CNCCN4CCOCC4)cc3)c2n1
InChIInChI=1S/C23H33N7O3.C22H32N8O3.C22H31N7O4/c1-32-12-13-33-22-28-20(24)19-21(29-22)30(23(31)27-19)15-17-7-5-16(6-8-17)14-25-11-9-18-4-2-3-10-26-18;1-32-12-13-33-21-27-19(23)18-20(28-21)30(22(31)26-18)15-17-4-2-16(3-5-17)14-25-8-11-29-9-6-24-7-10-29;1-31-12-13-33-21-26-19(23)18-20(27-21)29(22(30)25-18)15-17-4-2-16(3-5-17)14-24-6-7-28-8-10-32-11-9-28/h5-8,18,25-26H,2-4,9-15H2,1H3,(H,27,31)(H2,24,28,29);2-5,24-25H,6-15H2,1H3,(H,26,31)(H2,23,27,28);2-5,24H,6-15H2,1H3,(H,25,30)(H2,23,26,27)
InChIKeyAWDVILIXJPXEGT-UHFFFAOYSA-N
MW1369.65 g/mol
LogP1.36
Rot. Bonds33

About 6-amino-2-(2-methoxyethoxy)-9-[[4-[(2-morpholin-4-ylethylamino)methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[4-[(2-piperazin-1-ylethylamino)methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[4-[(2-piperidin-2-ylethylamino)methyl]phenyl]methyl]-7H-purin-8-one

6-amino-2-(2-methoxyethoxy)-9-[[4-[(2-morpholin-4-ylethylamino)methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[4-[(2-piperazin-1-ylethylamino)methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[4-[(2-piperidin-2-ylethylamino)methyl]phenyl]methyl]-7H-purin-8-one (PubChem CID 157249358) has the molecular formula C67H96N22O10 and a molecular weight of 1369.65 g/mol. Its IUPAC name is 6-amino-2-(2-methoxyethoxy)-9-[[4-[(2-morpholin-4-ylethylamino)methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[4-[(2-piperazin-1-ylethylamino)methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[4-[(2-piperidin-2-ylethylamino)methyl]phenyl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-(2-methoxyethoxy)-9-[[4-[(2-morpholin-4-ylethylamino)methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[4-[(2-piperazin-1-ylethylamino)methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[4-[(2-piperidin-2-ylethylamino)methyl]phenyl]methyl]-7H-purin-8-one
PubChem CID157249358
Molecular FormulaC67H96N22O10
Molecular Weight1369.65 g/mol
Exact Mass1368.77
IUPAC Name6-amino-2-(2-methoxyethoxy)-9-[[4-[(2-morpholin-4-ylethylamino)methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[4-[(2-piperazin-1-ylethylamino)methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[4-[(2-piperidin-2-ylethylamino)methyl]phenyl]methyl]-7H-purin-8-one
SMILESCOCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CNCCC4CCCCN4)cc3)c2n1.COCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CNCCN4CCNCC4)cc3)c2n1.COCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CNCCN4CCOCC4)cc3)c2n1
InChIInChI=1S/C23H33N7O3.C22H32N8O3.C22H31N7O4/c1-32-12-13-33-22-28-20(24)19-21(29-22)30(23(31)27-19)15-17-7-5-16(6-8-17)14-25-11-9-18-4-2-3-10-26-18;1-32-12-13-33-21-27-19(23)18-20(28-21)30(22(31)26-18)15-17-4-2-16(3-5-17)14-25-8-11-29-9-6-24-7-10-29;1-31-12-13-33-21-26-19(23)18-20(27-21)29(22(30)25-18)15-17-4-2-16(3-5-17)14-24-6-7-28-8-10-32-11-9-28/h5-8,18,25-26H,2-4,9-15H2,1H3,(H,27,31)(H2,24,28,29);2-5,24-25H,6-15H2,1H3,(H,26,31)(H2,23,27,28);2-5,24H,6-15H2,1H3,(H,25,30)(H2,23,26,27)
InChIKeyAWDVILIXJPXEGT-UHFFFAOYSA-N
XLogP1.36
TPSA400.01 Ų
H-Bond Donors11
H-Bond Acceptors29
Rotatable Bonds33
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001369.65
LogP ≤ 51.36
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

Analyze 6-amino-2-(2-methoxyethoxy)-9-[[4-[(2-morpholin-4-ylethylamino)methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[4-[(2-piperazin-1-ylethylamino)methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[4-[(2-piperidin-2-ylethylamino)methyl]phenyl]methyl]-7H-purin-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(2-methoxyethoxy)-9-[[4-[(2-morpholin-4-ylethylamino)methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[4-[(2-piperazin-1-ylethylamino)methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[4-[(2-piperidin-2-ylethylamino)methyl]phenyl]methyl]-7H-purin-8-one?
The IUPAC name of 6-amino-2-(2-methoxyethoxy)-9-[[4-[(2-morpholin-4-ylethylamino)methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[4-[(2-piperazin-1-ylethylamino)methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[4-[(2-piperidin-2-ylethylamino)methyl]phenyl]methyl]-7H-purin-8-one (CID 157249358) is 6-amino-2-(2-methoxyethoxy)-9-[[4-[(2-morpholin-4-ylethylamino)methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[4-[(2-piperazin-1-ylethylamino)methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[4-[(2-piperidin-2-ylethylamino)methyl]phenyl]methyl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-2-(2-methoxyethoxy)-9-[[4-[(2-morpholin-4-ylethylamino)methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[4-[(2-piperazin-1-ylethylamino)methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[4-[(2-piperidin-2-ylethylamino)methyl]phenyl]methyl]-7H-purin-8-one?
The canonical SMILES for 6-amino-2-(2-methoxyethoxy)-9-[[4-[(2-morpholin-4-ylethylamino)methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[4-[(2-piperazin-1-ylethylamino)methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[4-[(2-piperidin-2-ylethylamino)methyl]phenyl]methyl]-7H-purin-8-one is COCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CNCCC4CCCCN4)cc3)c2n1.COCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CNCCN4CCNCC4)cc3)c2n1.COCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CNCCN4CCOCC4)cc3)c2n1.
What is the InChIKey of 6-amino-2-(2-methoxyethoxy)-9-[[4-[(2-morpholin-4-ylethylamino)methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[4-[(2-piperazin-1-ylethylamino)methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[4-[(2-piperidin-2-ylethylamino)methyl]phenyl]methyl]-7H-purin-8-one?
The InChIKey is AWDVILIXJPXEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N7O3.C22H32N8O3.C22H31N7O4/c1-32-12-13-33-22-28-20(24)19-21(29-22)30(23(31)27-19)15-17-7-5-16(6-8-17)14-25-11-9-18-4-2-3-10-26-18;1-32-12-13-33-21-27-19(23)18-20(28-21)30(22(31)26-18)15-17-4-2-16(3-5-17)14-25-8-11-29-9-6-24-7-10-29;1-31-12-13-33-21-26-19(23)18-20(27-21)29(22(30)25-18)15-17-4-2-16(3-5-17)14-24-6-7-28-8-10-32-11-9-28/h5-8,18,25-26H,2-4,9-15H2,1H3,(H,27,31)(H2,24,28,29);2-5,24-25H,6-15H2,1H3,(H,26,31)(H2,23,27,28);2-5,24H,6-15H2,1H3,(H,25,30)(H2,23,26,27).
What are the key properties of 6-amino-2-(2-methoxyethoxy)-9-[[4-[(2-morpholin-4-ylethylamino)methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[4-[(2-piperazin-1-ylethylamino)methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[4-[(2-piperidin-2-ylethylamino)methyl]phenyl]methyl]-7H-purin-8-one?
6-amino-2-(2-methoxyethoxy)-9-[[4-[(2-morpholin-4-ylethylamino)methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[4-[(2-piperazin-1-ylethylamino)methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[4-[(2-piperidin-2-ylethylamino)methyl]phenyl]methyl]-7H-purin-8-one has a molecular weight of 1369.65 g/mol, XLogP of 1.36, 33 rotatable bonds, 11 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(2-methoxyethoxy)-9-[[4-[(2-morpholin-4-ylethylamino)methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[4-[(2-piperazin-1-ylethylamino)methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[4-[(2-piperidin-2-ylethylamino)methyl]phenyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 157249358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).