6-amino-9-[[4-[[(2-amino-4-pyridinyl)methylamino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[4-[[2-(1-methylpyrrolidin-2-yl)ethylamino]methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]methyl]-7H-purin-8-one

C67H90N22O9 — CID 160568912

IUPAC6-amino-9-[[4-[[(2-amino-4-pyridinyl)methylamino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[4-[[2-(1-methylpyrrolidin-2-yl)ethylamino]methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]methyl]-7H-purin-8-one
SMILESCOCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CNCCC4CCCN4C)cc3)c2n1.COCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CNCCN4CCCC4)cc3)c2n1.COCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CNCc4ccnc(N)c4)cc3)c2n1
InChIInChI=1S/C23H33N7O3.C22H26N8O3.C22H31N7O3/c1-29-11-3-4-18(29)9-10-25-14-16-5-7-17(8-6-16)15-30-21-19(26-23(30)31)20(24)27-22(28-21)33-13-12-32-2;1-32-8-9-33-21-28-19(24)18-20(29-21)30(22(31)27-18)13-15-4-2-14(3-5-15)11-25-12-16-6-7-26-17(23)10-16;1-31-12-13-32-21-26-19(23)18-20(27-21)29(22(30)25-18)15-17-6-4-16(5-7-17)14-24-8-11-28-9-2-3-10-28/h5-8,18,25H,3-4,9-15H2,1-2H3,(H,26,31)(H2,24,27,28);2-7,10,25H,8-9,11-13H2,1H3,(H2,23,26)(H,27,31)(H2,24,28,29);4-7,24H,2-3,8-15H2,1H3,(H,25,30)(H2,23,26,27)
InChIKeyRAHHLJYXSPOQLD-UHFFFAOYSA-N
MW1347.60 g/mol
LogP3.35
Rot. Bonds32

About 6-amino-9-[[4-[[(2-amino-4-pyridinyl)methylamino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[4-[[2-(1-methylpyrrolidin-2-yl)ethylamino]methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]methyl]-7H-purin-8-one

6-amino-9-[[4-[[(2-amino-4-pyridinyl)methylamino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[4-[[2-(1-methylpyrrolidin-2-yl)ethylamino]methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]methyl]-7H-purin-8-one (PubChem CID 160568912) has the molecular formula C67H90N22O9 and a molecular weight of 1347.60 g/mol. Its IUPAC name is 6-amino-9-[[4-[[(2-amino-4-pyridinyl)methylamino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[4-[[2-(1-methylpyrrolidin-2-yl)ethylamino]methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-9-[[4-[[(2-amino-4-pyridinyl)methylamino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[4-[[2-(1-methylpyrrolidin-2-yl)ethylamino]methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]methyl]-7H-purin-8-one
PubChem CID160568912
Molecular FormulaC67H90N22O9
Molecular Weight1347.60 g/mol
Exact Mass1346.73
IUPAC Name6-amino-9-[[4-[[(2-amino-4-pyridinyl)methylamino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[4-[[2-(1-methylpyrrolidin-2-yl)ethylamino]methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]methyl]-7H-purin-8-one
SMILESCOCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CNCCC4CCCN4C)cc3)c2n1.COCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CNCCN4CCCC4)cc3)c2n1.COCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CNCc4ccnc(N)c4)cc3)c2n1
InChIInChI=1S/C23H33N7O3.C22H26N8O3.C22H31N7O3/c1-29-11-3-4-18(29)9-10-25-14-16-5-7-17(8-6-16)15-30-21-19(26-23(30)31)20(24)27-22(28-21)33-13-12-32-2;1-32-8-9-33-21-28-19(24)18-20(29-21)30(22(31)27-18)13-15-4-2-14(3-5-15)11-25-12-16-6-7-26-17(23)10-16;1-31-12-13-32-21-26-19(23)18-20(27-21)29(22(30)25-18)15-17-6-4-16(5-7-17)14-24-8-11-28-9-2-3-10-28/h5-8,18,25H,3-4,9-15H2,1-2H3,(H,26,31)(H2,24,27,28);2-7,10,25H,8-9,11-13H2,1H3,(H2,23,26)(H,27,31)(H2,24,28,29);4-7,24H,2-3,8-15H2,1H3,(H,25,30)(H2,23,26,27)
InChIKeyRAHHLJYXSPOQLD-UHFFFAOYSA-N
XLogP3.35
TPSA405.63 Ų
H-Bond Donors10
H-Bond Acceptors28
Rotatable Bonds32
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001347.60
LogP ≤ 53.35
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze 6-amino-9-[[4-[[(2-amino-4-pyridinyl)methylamino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[4-[[2-(1-methylpyrrolidin-2-yl)ethylamino]methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[4-[(2-pyrrolidin-1-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-9-[[4-[[(2-amino-4-pyridinyl)methylamino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[4-[[2-(1-methylpyrrolidin-2-yl)ethylamino]methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]methyl]-7H-purin-8-one?
The IUPAC name of 6-amino-9-[[4-[[(2-amino-4-pyridinyl)methylamino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[4-[[2-(1-methylpyrrolidin-2-yl)ethylamino]methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]methyl]-7H-purin-8-one (CID 160568912) is 6-amino-9-[[4-[[(2-amino-4-pyridinyl)methylamino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[4-[[2-(1-methylpyrrolidin-2-yl)ethylamino]methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]methyl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-9-[[4-[[(2-amino-4-pyridinyl)methylamino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[4-[[2-(1-methylpyrrolidin-2-yl)ethylamino]methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]methyl]-7H-purin-8-one?
The canonical SMILES for 6-amino-9-[[4-[[(2-amino-4-pyridinyl)methylamino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[4-[[2-(1-methylpyrrolidin-2-yl)ethylamino]methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]methyl]-7H-purin-8-one is COCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CNCCC4CCCN4C)cc3)c2n1.COCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CNCCN4CCCC4)cc3)c2n1.COCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CNCc4ccnc(N)c4)cc3)c2n1.
What is the InChIKey of 6-amino-9-[[4-[[(2-amino-4-pyridinyl)methylamino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[4-[[2-(1-methylpyrrolidin-2-yl)ethylamino]methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]methyl]-7H-purin-8-one?
The InChIKey is RAHHLJYXSPOQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N7O3.C22H26N8O3.C22H31N7O3/c1-29-11-3-4-18(29)9-10-25-14-16-5-7-17(8-6-16)15-30-21-19(26-23(30)31)20(24)27-22(28-21)33-13-12-32-2;1-32-8-9-33-21-28-19(24)18-20(29-21)30(22(31)27-18)13-15-4-2-14(3-5-15)11-25-12-16-6-7-26-17(23)10-16;1-31-12-13-32-21-26-19(23)18-20(27-21)29(22(30)25-18)15-17-6-4-16(5-7-17)14-24-8-11-28-9-2-3-10-28/h5-8,18,25H,3-4,9-15H2,1-2H3,(H,26,31)(H2,24,27,28);2-7,10,25H,8-9,11-13H2,1H3,(H2,23,26)(H,27,31)(H2,24,28,29);4-7,24H,2-3,8-15H2,1H3,(H,25,30)(H2,23,26,27).
What are the key properties of 6-amino-9-[[4-[[(2-amino-4-pyridinyl)methylamino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[4-[[2-(1-methylpyrrolidin-2-yl)ethylamino]methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]methyl]-7H-purin-8-one?
6-amino-9-[[4-[[(2-amino-4-pyridinyl)methylamino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[4-[[2-(1-methylpyrrolidin-2-yl)ethylamino]methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]methyl]-7H-purin-8-one has a molecular weight of 1347.60 g/mol, XLogP of 3.35, 32 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-[[4-[[(2-amino-4-pyridinyl)methylamino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[4-[[2-(1-methylpyrrolidin-2-yl)ethylamino]methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 160568912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).