6-amino-2-cyclopentyloxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(1-pyrrolidin-1-ylethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(oxolan-3-yloxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one

C107H134F6N30O14 — CID 159211719

IUPAC6-amino-2-cyclopentyloxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(1-pyrrolidin-1-ylethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(oxolan-3-yloxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one
SMILESCOCCOc1nc(N)c2[nH]c(=O)n(Cc3cc(CN4CCCC4)cc(C(F)(F)F)c3)c2n1.COCCOc1nc(N)c2[nH]c(=O)n(Cc3cc(CN4CCCCC4)cc(C(F)(F)F)c3)c2n1.COCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(C(C)N4CCCC4)c3)c2n1.Nc1nc(OC2CCCC2)nc2c1[nH]c(=O)n2Cc1cccc(CN2CCCC2)c1.Nc1nc(OC2CCOC2)nc2c1[nH]c(=O)n2Cc1cccc(CN2CCCC2)c1
InChIInChI=1S/C22H27F3N6O3.C22H28N6O2.C21H25F3N6O3.C21H26N6O3.C21H28N6O3/c1-33-7-8-34-20-28-18(26)17-19(29-20)31(21(32)27-17)13-15-9-14(10-16(11-15)22(23,24)25)12-30-5-3-2-4-6-30;23-19-18-20(26-21(25-19)30-17-8-1-2-9-17)28(22(29)24-18)14-16-7-5-6-15(12-16)13-27-10-3-4-11-27;1-32-6-7-33-19-27-17(25)16-18(28-19)30(20(31)26-16)12-14-8-13(11-29-4-2-3-5-29)9-15(10-14)21(22,23)24;22-18-17-19(25-20(24-18)30-16-6-9-29-13-16)27(21(28)23-17)12-15-5-3-4-14(10-15)11-26-7-1-2-8-26;1-14(26-8-3-4-9-26)16-7-5-6-15(12-16)13-27-19-17(23-21(27)28)18(22)24-20(25-19)30-11-10-29-2/h9-11H,2-8,12-13H2,1H3,(H,27,32)(H2,26,28,29);5-7,12,17H,1-4,8-11,13-14H2,(H,24,29)(H2,23,25,26);8-10H,2-7,11-12H2,1H3,(H,26,31)(H2,25,27,28);3-5,10,16H,1-2,6-9,11-13H2,(H,23,28)(H2,22,24,25);5-7,12,14H,3-4,8-11,13H2,1-2H3,(H,23,28)(H2,22,24,25)
InChIKeyKQONLZYXPBWETR-UHFFFAOYSA-N
MW2178.43 g/mol
LogP11.28
Rot. Bonds36

About 6-amino-2-cyclopentyloxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(1-pyrrolidin-1-ylethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(oxolan-3-yloxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one

6-amino-2-cyclopentyloxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(1-pyrrolidin-1-ylethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(oxolan-3-yloxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one (PubChem CID 159211719) has the molecular formula C107H134F6N30O14 and a molecular weight of 2178.43 g/mol. Its IUPAC name is 6-amino-2-cyclopentyloxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(1-pyrrolidin-1-ylethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(oxolan-3-yloxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-cyclopentyloxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(1-pyrrolidin-1-ylethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(oxolan-3-yloxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one
PubChem CID159211719
Molecular FormulaC107H134F6N30O14
Molecular Weight2178.43 g/mol
Exact Mass2177.06
IUPAC Name6-amino-2-cyclopentyloxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(1-pyrrolidin-1-ylethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(oxolan-3-yloxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one
SMILESCOCCOc1nc(N)c2[nH]c(=O)n(Cc3cc(CN4CCCC4)cc(C(F)(F)F)c3)c2n1.COCCOc1nc(N)c2[nH]c(=O)n(Cc3cc(CN4CCCCC4)cc(C(F)(F)F)c3)c2n1.COCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(C(C)N4CCCC4)c3)c2n1.Nc1nc(OC2CCCC2)nc2c1[nH]c(=O)n2Cc1cccc(CN2CCCC2)c1.Nc1nc(OC2CCOC2)nc2c1[nH]c(=O)n2Cc1cccc(CN2CCCC2)c1
InChIInChI=1S/C22H27F3N6O3.C22H28N6O2.C21H25F3N6O3.C21H26N6O3.C21H28N6O3/c1-33-7-8-34-20-28-18(26)17-19(29-20)31(21(32)27-17)13-15-9-14(10-16(11-15)22(23,24)25)12-30-5-3-2-4-6-30;23-19-18-20(26-21(25-19)30-17-8-1-2-9-17)28(22(29)24-18)14-16-7-5-6-15(12-16)13-27-10-3-4-11-27;1-32-6-7-33-19-27-17(25)16-18(28-19)30(20(31)26-16)12-14-8-13(11-29-4-2-3-5-29)9-15(10-14)21(22,23)24;22-18-17-19(25-20(24-18)30-16-6-9-29-13-16)27(21(28)23-17)12-15-5-3-4-14(10-15)11-26-7-1-2-8-26;1-14(26-8-3-4-9-26)16-7-5-6-15(12-16)13-27-19-17(23-21(27)28)18(22)24-20(25-19)30-11-10-29-2/h9-11H,2-8,12-13H2,1H3,(H,27,32)(H2,26,28,29);5-7,12,17H,1-4,8-11,13-14H2,(H,24,29)(H2,23,25,26);8-10H,2-7,11-12H2,1H3,(H,26,31)(H2,25,27,28);3-5,10,16H,1-2,6-9,11-13H2,(H,23,28)(H2,22,24,25);5-7,12,14H,3-4,8-11,13H2,1-2H3,(H,23,28)(H2,22,24,25)
InChIKeyKQONLZYXPBWETR-UHFFFAOYSA-N
XLogP11.28
TPSA547.22 Ų
H-Bond Donors10
H-Bond Acceptors39
Rotatable Bonds36
Heavy Atoms157
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002178.43
LogP ≤ 511.28
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

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

Analyze 6-amino-2-cyclopentyloxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(1-pyrrolidin-1-ylethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(oxolan-3-yloxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-cyclopentyloxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(1-pyrrolidin-1-ylethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(oxolan-3-yloxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one?
The IUPAC name of 6-amino-2-cyclopentyloxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(1-pyrrolidin-1-ylethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(oxolan-3-yloxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one (CID 159211719) is 6-amino-2-cyclopentyloxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(1-pyrrolidin-1-ylethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(oxolan-3-yloxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-2-cyclopentyloxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(1-pyrrolidin-1-ylethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(oxolan-3-yloxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one?
The canonical SMILES for 6-amino-2-cyclopentyloxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(1-pyrrolidin-1-ylethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(oxolan-3-yloxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one is COCCOc1nc(N)c2[nH]c(=O)n(Cc3cc(CN4CCCC4)cc(C(F)(F)F)c3)c2n1.COCCOc1nc(N)c2[nH]c(=O)n(Cc3cc(CN4CCCCC4)cc(C(F)(F)F)c3)c2n1.COCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(C(C)N4CCCC4)c3)c2n1.Nc1nc(OC2CCCC2)nc2c1[nH]c(=O)n2Cc1cccc(CN2CCCC2)c1.Nc1nc(OC2CCOC2)nc2c1[nH]c(=O)n2Cc1cccc(CN2CCCC2)c1.
What is the InChIKey of 6-amino-2-cyclopentyloxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(1-pyrrolidin-1-ylethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(oxolan-3-yloxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one?
The InChIKey is KQONLZYXPBWETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N6O3.C22H28N6O2.C21H25F3N6O3.C21H26N6O3.C21H28N6O3/c1-33-7-8-34-20-28-18(26)17-19(29-20)31(21(32)27-17)13-15-9-14(10-16(11-15)22(23,24)25)12-30-5-3-2-4-6-30;23-19-18-20(26-21(25-19)30-17-8-1-2-9-17)28(22(29)24-18)14-16-7-5-6-15(12-16)13-27-10-3-4-11-27;1-32-6-7-33-19-27-17(25)16-18(28-19)30(20(31)26-16)12-14-8-13(11-29-4-2-3-5-29)9-15(10-14)21(22,23)24;22-18-17-19(25-20(24-18)30-16-6-9-29-13-16)27(21(28)23-17)12-15-5-3-4-14(10-15)11-26-7-1-2-8-26;1-14(26-8-3-4-9-26)16-7-5-6-15(12-16)13-27-19-17(23-21(27)28)18(22)24-20(25-19)30-11-10-29-2/h9-11H,2-8,12-13H2,1H3,(H,27,32)(H2,26,28,29);5-7,12,17H,1-4,8-11,13-14H2,(H,24,29)(H2,23,25,26);8-10H,2-7,11-12H2,1H3,(H,26,31)(H2,25,27,28);3-5,10,16H,1-2,6-9,11-13H2,(H,23,28)(H2,22,24,25);5-7,12,14H,3-4,8-11,13H2,1-2H3,(H,23,28)(H2,22,24,25).
What are the key properties of 6-amino-2-cyclopentyloxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(1-pyrrolidin-1-ylethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(oxolan-3-yloxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one?
6-amino-2-cyclopentyloxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(1-pyrrolidin-1-ylethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(oxolan-3-yloxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one has a molecular weight of 2178.43 g/mol, XLogP of 11.28, 36 rotatable bonds, 10 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-cyclopentyloxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(1-pyrrolidin-1-ylethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(oxolan-3-yloxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 159211719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).