[6-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-yl] propan-2-yl carbonate;6-amino-7-ethyl-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-one;2-butoxy-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine;2-(2-methoxyethoxy)-8-methyl-9-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]purin-6-amine

C91H119N25O10 — CID 158210247

IUPAC[6-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-yl] propan-2-yl carbonate;6-amino-7-ethyl-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-one;2-butoxy-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine;2-(2-methoxyethoxy)-8-methyl-9-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]purin-6-amine
SMILESCCCCOc1nc(N)c2nc(C)n(Cc3cccc(CN4CCCC4)c3)c2n1.CCCCOc1nc(N)c2nc(OC(=O)OC(C)C)n(Cc3cccc(CN4CCCC4)c3)c2n1.CCn1c(=O)n(Cc2cccc(CN3CCCC3)c2)c2nc(OCCOC)nc(N)c21.COCCOc1nc(N)c2nc(C)n(Cc3cccc(CNc4ccccn4)c3)c2n1
InChIInChI=1S/C25H34N6O4.C22H25N7O2.C22H30N6O3.C22H30N6O/c1-4-5-13-33-23-28-21(26)20-22(29-23)31(24(27-20)35-25(32)34-17(2)3)16-19-10-8-9-18(14-19)15-30-11-6-7-12-30;1-15-26-19-20(23)27-22(31-11-10-30-2)28-21(19)29(15)14-17-7-5-6-16(12-17)13-25-18-8-3-4-9-24-18;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;1-3-4-12-29-22-25-20(23)19-21(26-22)28(16(2)24-19)15-18-9-7-8-17(13-18)14-27-10-5-6-11-27/h8-10,14,17H,4-7,11-13,15-16H2,1-3H3,(H2,26,28,29);3-9,12H,10-11,13-14H2,1-2H3,(H,24,25)(H2,23,27,28);6-8,13H,3-5,9-12,14-15H2,1-2H3,(H2,23,24,25);7-9,13H,3-6,10-12,14-15H2,1-2H3,(H2,23,25,26)
InChIKeyGBZICMHHRSKHTG-UHFFFAOYSA-N
MW1723.12 g/mol
LogP12.36
Rot. Bonds36

About [6-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-yl] propan-2-yl carbonate;6-amino-7-ethyl-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-one;2-butoxy-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine;2-(2-methoxyethoxy)-8-methyl-9-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]purin-6-amine

[6-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-yl] propan-2-yl carbonate;6-amino-7-ethyl-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-one;2-butoxy-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine;2-(2-methoxyethoxy)-8-methyl-9-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]purin-6-amine (PubChem CID 158210247) has the molecular formula C91H119N25O10 and a molecular weight of 1723.12 g/mol. Its IUPAC name is [6-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-yl] propan-2-yl carbonate;6-amino-7-ethyl-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-one;2-butoxy-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine;2-(2-methoxyethoxy)-8-methyl-9-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]purin-6-amine.

Molecular Properties

Compound Name[6-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-yl] propan-2-yl carbonate;6-amino-7-ethyl-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-one;2-butoxy-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine;2-(2-methoxyethoxy)-8-methyl-9-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]purin-6-amine
PubChem CID158210247
Molecular FormulaC91H119N25O10
Molecular Weight1723.12 g/mol
Exact Mass1721.96
IUPAC Name[6-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-yl] propan-2-yl carbonate;6-amino-7-ethyl-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-one;2-butoxy-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine;2-(2-methoxyethoxy)-8-methyl-9-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]purin-6-amine
SMILESCCCCOc1nc(N)c2nc(C)n(Cc3cccc(CN4CCCC4)c3)c2n1.CCCCOc1nc(N)c2nc(OC(=O)OC(C)C)n(Cc3cccc(CN4CCCC4)c3)c2n1.CCn1c(=O)n(Cc2cccc(CN3CCCC3)c2)c2nc(OCCOC)nc(N)c21.COCCOc1nc(N)c2nc(C)n(Cc3cccc(CNc4ccccn4)c3)c2n1
InChIInChI=1S/C25H34N6O4.C22H25N7O2.C22H30N6O3.C22H30N6O/c1-4-5-13-33-23-28-21(26)20-22(29-23)31(24(27-20)35-25(32)34-17(2)3)16-19-10-8-9-18(14-19)15-30-11-6-7-12-30;1-15-26-19-20(23)27-22(31-11-10-30-2)28-21(19)29(15)14-17-7-5-6-16(12-17)13-25-18-8-3-4-9-24-18;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;1-3-4-12-29-22-25-20(23)19-21(26-22)28(16(2)24-19)15-18-9-7-8-17(13-18)14-27-10-5-6-11-27/h8-10,14,17H,4-7,11-13,15-16H2,1-3H3,(H2,26,28,29);3-9,12H,10-11,13-14H2,1-2H3,(H,24,25)(H2,23,27,28);6-8,13H,3-5,9-12,14-15H2,1-2H3,(H2,23,24,25);7-9,13H,3-6,10-12,14-15H2,1-2H3,(H2,23,25,26)
InChIKeyGBZICMHHRSKHTG-UHFFFAOYSA-N
XLogP12.36
TPSA413.14 Ų
H-Bond Donors5
H-Bond Acceptors35
Rotatable Bonds36
Heavy Atoms126
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001723.12
LogP ≤ 512.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

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

Analyze [6-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-yl] propan-2-yl carbonate;6-amino-7-ethyl-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-one;2-butoxy-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine;2-(2-methoxyethoxy)-8-methyl-9-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]purin-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-yl] propan-2-yl carbonate;6-amino-7-ethyl-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-one;2-butoxy-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine;2-(2-methoxyethoxy)-8-methyl-9-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]purin-6-amine?
The IUPAC name of [6-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-yl] propan-2-yl carbonate;6-amino-7-ethyl-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-one;2-butoxy-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine;2-(2-methoxyethoxy)-8-methyl-9-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]purin-6-amine (CID 158210247) is [6-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-yl] propan-2-yl carbonate;6-amino-7-ethyl-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-one;2-butoxy-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine;2-(2-methoxyethoxy)-8-methyl-9-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]purin-6-amine.
What is the SMILES notation for [6-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-yl] propan-2-yl carbonate;6-amino-7-ethyl-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-one;2-butoxy-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine;2-(2-methoxyethoxy)-8-methyl-9-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]purin-6-amine?
The canonical SMILES for [6-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-yl] propan-2-yl carbonate;6-amino-7-ethyl-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-one;2-butoxy-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine;2-(2-methoxyethoxy)-8-methyl-9-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]purin-6-amine is CCCCOc1nc(N)c2nc(C)n(Cc3cccc(CN4CCCC4)c3)c2n1.CCCCOc1nc(N)c2nc(OC(=O)OC(C)C)n(Cc3cccc(CN4CCCC4)c3)c2n1.CCn1c(=O)n(Cc2cccc(CN3CCCC3)c2)c2nc(OCCOC)nc(N)c21.COCCOc1nc(N)c2nc(C)n(Cc3cccc(CNc4ccccn4)c3)c2n1.
What is the InChIKey of [6-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-yl] propan-2-yl carbonate;6-amino-7-ethyl-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-one;2-butoxy-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine;2-(2-methoxyethoxy)-8-methyl-9-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]purin-6-amine?
The InChIKey is GBZICMHHRSKHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O4.C22H25N7O2.C22H30N6O3.C22H30N6O/c1-4-5-13-33-23-28-21(26)20-22(29-23)31(24(27-20)35-25(32)34-17(2)3)16-19-10-8-9-18(14-19)15-30-11-6-7-12-30;1-15-26-19-20(23)27-22(31-11-10-30-2)28-21(19)29(15)14-17-7-5-6-16(12-17)13-25-18-8-3-4-9-24-18;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;1-3-4-12-29-22-25-20(23)19-21(26-22)28(16(2)24-19)15-18-9-7-8-17(13-18)14-27-10-5-6-11-27/h8-10,14,17H,4-7,11-13,15-16H2,1-3H3,(H2,26,28,29);3-9,12H,10-11,13-14H2,1-2H3,(H,24,25)(H2,23,27,28);6-8,13H,3-5,9-12,14-15H2,1-2H3,(H2,23,24,25);7-9,13H,3-6,10-12,14-15H2,1-2H3,(H2,23,25,26).
What are the key properties of [6-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-yl] propan-2-yl carbonate;6-amino-7-ethyl-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-one;2-butoxy-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine;2-(2-methoxyethoxy)-8-methyl-9-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]purin-6-amine?
[6-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-yl] propan-2-yl carbonate;6-amino-7-ethyl-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-one;2-butoxy-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine;2-(2-methoxyethoxy)-8-methyl-9-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]purin-6-amine has a molecular weight of 1723.12 g/mol, XLogP of 12.36, 36 rotatable bonds, 5 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for [6-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-yl] propan-2-yl carbonate;6-amino-7-ethyl-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-one;2-butoxy-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine;2-(2-methoxyethoxy)-8-methyl-9-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]purin-6-amine is sourced from PubChem (CID 158210247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).