6-amino-9-[[3-[(cyclohexylmethylamino)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-7-ethyl-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-one;2-(2-cyclopropylethoxy)-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine;2-(cyclopropylmethoxy)-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine

C90H120N24O8 — CID 159530246

IUPAC6-amino-9-[[3-[(cyclohexylmethylamino)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-7-ethyl-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-one;2-(2-cyclopropylethoxy)-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine;2-(cyclopropylmethoxy)-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine
SMILESCCn1c(=O)n(Cc2cccc(CN3CCCC3)c2)c2nc(OCCOC)nc(N)c21.COCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CNCC4CCCCC4)c3)c2n1.Cc1nc2c(N)nc(OCC3CC3)nc2n1Cc1cccc(CN2CCCC2)c1.Cc1nc2c(N)nc(OCCC3CC3)nc2n1Cc1cccc(CN2CCCC2)c1
InChIInChI=1S/C23H32N6O3.C23H30N6O.C22H30N6O3.C22H28N6O/c1-31-10-11-32-22-27-20(24)19-21(28-22)29(23(30)26-19)15-18-9-5-8-17(12-18)14-25-13-16-6-3-2-4-7-16;1-16-25-20-21(24)26-23(30-12-9-17-7-8-17)27-22(20)29(16)15-19-6-4-5-18(13-19)14-28-10-2-3-11-28;1-3-27-18-19(23)24-21(31-12-11-30-2)25-20(18)28(22(27)29)15-17-8-6-7-16(13-17)14-26-9-4-5-10-26;1-15-24-19-20(23)25-22(29-14-16-7-8-16)26-21(19)28(15)13-18-6-4-5-17(11-18)12-27-9-2-3-10-27/h5,8-9,12,16,25H,2-4,6-7,10-11,13-15H2,1H3,(H,26,30)(H2,24,27,28);4-6,13,17H,2-3,7-12,14-15H2,1H3,(H2,24,26,27);6-8,13H,3-5,9-12,14-15H2,1-2H3,(H2,23,24,25);4-6,11,16H,2-3,7-10,12-14H2,1H3,(H2,23,25,26)
InChIKeyMCXCLKRDHMYKEV-UHFFFAOYSA-N
MW1666.11 g/mol
LogP11.00
Rot. Bonds34

About 6-amino-9-[[3-[(cyclohexylmethylamino)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-7-ethyl-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-one;2-(2-cyclopropylethoxy)-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine;2-(cyclopropylmethoxy)-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine

6-amino-9-[[3-[(cyclohexylmethylamino)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-7-ethyl-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-one;2-(2-cyclopropylethoxy)-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine;2-(cyclopropylmethoxy)-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine (PubChem CID 159530246) has the molecular formula C90H120N24O8 and a molecular weight of 1666.11 g/mol. Its IUPAC name is 6-amino-9-[[3-[(cyclohexylmethylamino)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-7-ethyl-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-one;2-(2-cyclopropylethoxy)-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine;2-(cyclopropylmethoxy)-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine.

Molecular Properties

Compound Name6-amino-9-[[3-[(cyclohexylmethylamino)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-7-ethyl-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-one;2-(2-cyclopropylethoxy)-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine;2-(cyclopropylmethoxy)-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine
PubChem CID159530246
Molecular FormulaC90H120N24O8
Molecular Weight1666.11 g/mol
Exact Mass1664.97
IUPAC Name6-amino-9-[[3-[(cyclohexylmethylamino)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-7-ethyl-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-one;2-(2-cyclopropylethoxy)-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine;2-(cyclopropylmethoxy)-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine
SMILESCCn1c(=O)n(Cc2cccc(CN3CCCC3)c2)c2nc(OCCOC)nc(N)c21.COCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CNCC4CCCCC4)c3)c2n1.Cc1nc2c(N)nc(OCC3CC3)nc2n1Cc1cccc(CN2CCCC2)c1.Cc1nc2c(N)nc(OCCC3CC3)nc2n1Cc1cccc(CN2CCCC2)c1
InChIInChI=1S/C23H32N6O3.C23H30N6O.C22H30N6O3.C22H28N6O/c1-31-10-11-32-22-27-20(24)19-21(28-22)29(23(30)26-19)15-18-9-5-8-17(12-18)14-25-13-16-6-3-2-4-7-16;1-16-25-20-21(24)26-23(30-12-9-17-7-8-17)27-22(20)29(16)15-19-6-4-5-18(13-19)14-28-10-2-3-11-28;1-3-27-18-19(23)24-21(31-12-11-30-2)25-20(18)28(22(27)29)15-17-8-6-7-16(13-17)14-26-9-4-5-10-26;1-15-24-19-20(23)25-22(29-14-16-7-8-16)26-21(19)28(15)13-18-6-4-5-17(11-18)12-27-9-2-3-10-27/h5,8-9,12,16,25H,2-4,6-7,10-11,13-15H2,1H3,(H,26,30)(H2,24,27,28);4-6,13,17H,2-3,7-12,14-15H2,1H3,(H2,24,26,27);6-8,13H,3-5,9-12,14-15H2,1-2H3,(H2,23,24,25);4-6,11,16H,2-3,7-10,12-14H2,1H3,(H2,23,25,26)
InChIKeyMCXCLKRDHMYKEV-UHFFFAOYSA-N
XLogP11.00
TPSA384.69 Ų
H-Bond Donors6
H-Bond Acceptors31
Rotatable Bonds34
Heavy Atoms122
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001666.11
LogP ≤ 511.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

Analyze 6-amino-9-[[3-[(cyclohexylmethylamino)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-7-ethyl-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-one;2-(2-cyclopropylethoxy)-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine;2-(cyclopropylmethoxy)-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine with MolForge

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Related Compounds

6-amino-2-(cyclopropylmethoxy)-9-[[3-[[2-[[9-[[3-[[(2-hydroxy-2-methylpropyl)amino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-8-oxo-7H-purin-6-yl]amino]pyrrolidin-1-yl]methyl]phenyl]methyl]-7H-purin-8-one
CID 126746255
6-amino-9-[[3-(1,4-diazepan-1-ylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one
CID 25172452
methyl 2-[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetate
CID 23158703
6-amino-9-[[3-(hydroxymethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;ethane
CID 143605693
6-amino-2-(2-ethoxyethoxy)-9-[[3-[(4-fluoropiperidin-1-yl)methyl]phenyl]methyl]-7H-purin-8-one
CID 142784096
6-amino-2-butoxy-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one
CID 25073642
[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl-methylphosphinic acid
CID 24898727
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
6-amino-9-[[4-[[(2-amino-4-pyridinyl)methylamino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one
CID 146320067
N-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]acetamide;ethane
CID 145310401
bis[2-[6-amino-2-(2-methoxyethoxy)-9-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]purin-8-yl]propan-2-yl] carbonate
CID 141229366
N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]-3-(methylamino)propanamide
CID 162737117

Frequently Asked Questions

What is the IUPAC name of 6-amino-9-[[3-[(cyclohexylmethylamino)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-7-ethyl-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-one;2-(2-cyclopropylethoxy)-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine;2-(cyclopropylmethoxy)-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine?
The IUPAC name of 6-amino-9-[[3-[(cyclohexylmethylamino)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-7-ethyl-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-one;2-(2-cyclopropylethoxy)-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine;2-(cyclopropylmethoxy)-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine (CID 159530246) is 6-amino-9-[[3-[(cyclohexylmethylamino)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-7-ethyl-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-one;2-(2-cyclopropylethoxy)-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine;2-(cyclopropylmethoxy)-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine.
What is the SMILES notation for 6-amino-9-[[3-[(cyclohexylmethylamino)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-7-ethyl-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-one;2-(2-cyclopropylethoxy)-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine;2-(cyclopropylmethoxy)-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine?
The canonical SMILES for 6-amino-9-[[3-[(cyclohexylmethylamino)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-7-ethyl-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-one;2-(2-cyclopropylethoxy)-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine;2-(cyclopropylmethoxy)-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine is CCn1c(=O)n(Cc2cccc(CN3CCCC3)c2)c2nc(OCCOC)nc(N)c21.COCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CNCC4CCCCC4)c3)c2n1.Cc1nc2c(N)nc(OCC3CC3)nc2n1Cc1cccc(CN2CCCC2)c1.Cc1nc2c(N)nc(OCCC3CC3)nc2n1Cc1cccc(CN2CCCC2)c1.
What is the InChIKey of 6-amino-9-[[3-[(cyclohexylmethylamino)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-7-ethyl-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-one;2-(2-cyclopropylethoxy)-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine;2-(cyclopropylmethoxy)-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine?
The InChIKey is MCXCLKRDHMYKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O3.C23H30N6O.C22H30N6O3.C22H28N6O/c1-31-10-11-32-22-27-20(24)19-21(28-22)29(23(30)26-19)15-18-9-5-8-17(12-18)14-25-13-16-6-3-2-4-7-16;1-16-25-20-21(24)26-23(30-12-9-17-7-8-17)27-22(20)29(16)15-19-6-4-5-18(13-19)14-28-10-2-3-11-28;1-3-27-18-19(23)24-21(31-12-11-30-2)25-20(18)28(22(27)29)15-17-8-6-7-16(13-17)14-26-9-4-5-10-26;1-15-24-19-20(23)25-22(29-14-16-7-8-16)26-21(19)28(15)13-18-6-4-5-17(11-18)12-27-9-2-3-10-27/h5,8-9,12,16,25H,2-4,6-7,10-11,13-15H2,1H3,(H,26,30)(H2,24,27,28);4-6,13,17H,2-3,7-12,14-15H2,1H3,(H2,24,26,27);6-8,13H,3-5,9-12,14-15H2,1-2H3,(H2,23,24,25);4-6,11,16H,2-3,7-10,12-14H2,1H3,(H2,23,25,26).
What are the key properties of 6-amino-9-[[3-[(cyclohexylmethylamino)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-7-ethyl-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-one;2-(2-cyclopropylethoxy)-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine;2-(cyclopropylmethoxy)-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine?
6-amino-9-[[3-[(cyclohexylmethylamino)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-7-ethyl-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-one;2-(2-cyclopropylethoxy)-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine;2-(cyclopropylmethoxy)-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine has a molecular weight of 1666.11 g/mol, XLogP of 11.00, 34 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-[[3-[(cyclohexylmethylamino)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-7-ethyl-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-one;2-(2-cyclopropylethoxy)-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine;2-(cyclopropylmethoxy)-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine is sourced from PubChem (CID 159530246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).