6-amino-9-[2-(1-benzylpiperidin-4-yl)ethyl]-2-(2-methoxyethoxy)-7H-purin-8-one;tert-butyl 4-[2-[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-(methylsulfonyloxymethyl)piperidine-1-carboxylate;8-methoxy-2-(2-methoxyethoxy)-7H-purin-6-amine

C64H100N18O16S — CID 157159626

IUPAC6-amino-9-[2-(1-benzylpiperidin-4-yl)ethyl]-2-(2-methoxyethoxy)-7H-purin-8-one;tert-butyl 4-[2-[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-(methylsulfonyloxymethyl)piperidine-1-carboxylate;8-methoxy-2-(2-methoxyethoxy)-7H-purin-6-amine
SMILESCC(C)(C)OC(=O)N1CCC(COS(C)(=O)=O)CC1.COCCOc1nc(N)c2[nH]c(=O)n(CCC3CCN(Cc4ccccc4)CC3)c2n1.COCCOc1nc(N)c2[nH]c(OC)nc2n1.COCCOc1nc(N)c2nc(OC)n(CCC3CCN(C(=O)OC(C)(C)C)CC3)c2n1
InChIInChI=1S/C22H30N6O3.C21H34N6O5.C12H23NO5S.C9H13N5O3/c1-30-13-14-31-21-25-19(23)18-20(26-21)28(22(29)24-18)12-9-16-7-10-27(11-8-16)15-17-5-3-2-4-6-17;1-21(2,3)32-20(28)26-9-6-14(7-10-26)8-11-27-17-15(23-19(27)30-5)16(22)24-18(25-17)31-13-12-29-4;1-12(2,3)18-11(14)13-7-5-10(6-8-13)9-17-19(4,15)16;1-15-3-4-17-9-12-6(10)5-7(14-9)13-8(11-5)16-2/h2-6,16H,7-15H2,1H3,(H,24,29)(H2,23,25,26);14H,6-13H2,1-5H3,(H2,22,24,25);10H,5-9H2,1-4H3;3-4H2,1-2H3,(H3,10,11,12,13,14)
InChIKeyAMFGLMZLXHRNJF-UHFFFAOYSA-N
MW1409.68 g/mol
LogP6.09
Rot. Bonds25

About 6-amino-9-[2-(1-benzylpiperidin-4-yl)ethyl]-2-(2-methoxyethoxy)-7H-purin-8-one;tert-butyl 4-[2-[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-(methylsulfonyloxymethyl)piperidine-1-carboxylate;8-methoxy-2-(2-methoxyethoxy)-7H-purin-6-amine

6-amino-9-[2-(1-benzylpiperidin-4-yl)ethyl]-2-(2-methoxyethoxy)-7H-purin-8-one;tert-butyl 4-[2-[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-(methylsulfonyloxymethyl)piperidine-1-carboxylate;8-methoxy-2-(2-methoxyethoxy)-7H-purin-6-amine (PubChem CID 157159626) has the molecular formula C64H100N18O16S and a molecular weight of 1409.68 g/mol. Its IUPAC name is 6-amino-9-[2-(1-benzylpiperidin-4-yl)ethyl]-2-(2-methoxyethoxy)-7H-purin-8-one;tert-butyl 4-[2-[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-(methylsulfonyloxymethyl)piperidine-1-carboxylate;8-methoxy-2-(2-methoxyethoxy)-7H-purin-6-amine.

Molecular Properties

Compound Name6-amino-9-[2-(1-benzylpiperidin-4-yl)ethyl]-2-(2-methoxyethoxy)-7H-purin-8-one;tert-butyl 4-[2-[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-(methylsulfonyloxymethyl)piperidine-1-carboxylate;8-methoxy-2-(2-methoxyethoxy)-7H-purin-6-amine
PubChem CID157159626
Molecular FormulaC64H100N18O16S
Molecular Weight1409.68 g/mol
Exact Mass1408.73
IUPAC Name6-amino-9-[2-(1-benzylpiperidin-4-yl)ethyl]-2-(2-methoxyethoxy)-7H-purin-8-one;tert-butyl 4-[2-[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-(methylsulfonyloxymethyl)piperidine-1-carboxylate;8-methoxy-2-(2-methoxyethoxy)-7H-purin-6-amine
SMILESCC(C)(C)OC(=O)N1CCC(COS(C)(=O)=O)CC1.COCCOc1nc(N)c2[nH]c(=O)n(CCC3CCN(Cc4ccccc4)CC3)c2n1.COCCOc1nc(N)c2[nH]c(OC)nc2n1.COCCOc1nc(N)c2nc(OC)n(CCC3CCN(C(=O)OC(C)(C)C)CC3)c2n1
InChIInChI=1S/C22H30N6O3.C21H34N6O5.C12H23NO5S.C9H13N5O3/c1-30-13-14-31-21-25-19(23)18-20(26-21)28(22(29)24-18)12-9-16-7-10-27(11-8-16)15-17-5-3-2-4-6-17;1-21(2,3)32-20(28)26-9-6-14(7-10-26)8-11-27-17-15(23-19(27)30-5)16(22)24-18(25-17)31-13-12-29-4;1-12(2,3)18-11(14)13-7-5-10(6-8-13)9-17-19(4,15)16;1-15-3-4-17-9-12-6(10)5-7(14-9)13-8(11-5)16-2/h2-6,16H,7-15H2,1H3,(H,24,29)(H2,23,25,26);14H,6-13H2,1-5H3,(H2,22,24,25);10H,5-9H2,1-4H3;3-4H2,1-2H3,(H3,10,11,12,13,14)
InChIKeyAMFGLMZLXHRNJF-UHFFFAOYSA-N
XLogP6.09
TPSA419.22 Ų
H-Bond Donors5
H-Bond Acceptors30
Rotatable Bonds25
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001409.68
LogP ≤ 56.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 6-amino-9-[2-(1-benzylpiperidin-4-yl)ethyl]-2-(2-methoxyethoxy)-7H-purin-8-one;tert-butyl 4-[2-[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-(methylsulfonyloxymethyl)piperidine-1-carboxylate;8-methoxy-2-(2-methoxyethoxy)-7H-purin-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-amino-9-[2-(1-benzylpiperidin-4-yl)ethyl]-2-(2-methoxyethoxy)-7H-purin-8-one;tert-butyl 4-[2-[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-(methylsulfonyloxymethyl)piperidine-1-carboxylate;8-methoxy-2-(2-methoxyethoxy)-7H-purin-6-amine?
The IUPAC name of 6-amino-9-[2-(1-benzylpiperidin-4-yl)ethyl]-2-(2-methoxyethoxy)-7H-purin-8-one;tert-butyl 4-[2-[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-(methylsulfonyloxymethyl)piperidine-1-carboxylate;8-methoxy-2-(2-methoxyethoxy)-7H-purin-6-amine (CID 157159626) is 6-amino-9-[2-(1-benzylpiperidin-4-yl)ethyl]-2-(2-methoxyethoxy)-7H-purin-8-one;tert-butyl 4-[2-[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-(methylsulfonyloxymethyl)piperidine-1-carboxylate;8-methoxy-2-(2-methoxyethoxy)-7H-purin-6-amine.
What is the SMILES notation for 6-amino-9-[2-(1-benzylpiperidin-4-yl)ethyl]-2-(2-methoxyethoxy)-7H-purin-8-one;tert-butyl 4-[2-[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-(methylsulfonyloxymethyl)piperidine-1-carboxylate;8-methoxy-2-(2-methoxyethoxy)-7H-purin-6-amine?
The canonical SMILES for 6-amino-9-[2-(1-benzylpiperidin-4-yl)ethyl]-2-(2-methoxyethoxy)-7H-purin-8-one;tert-butyl 4-[2-[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-(methylsulfonyloxymethyl)piperidine-1-carboxylate;8-methoxy-2-(2-methoxyethoxy)-7H-purin-6-amine is CC(C)(C)OC(=O)N1CCC(COS(C)(=O)=O)CC1.COCCOc1nc(N)c2[nH]c(=O)n(CCC3CCN(Cc4ccccc4)CC3)c2n1.COCCOc1nc(N)c2[nH]c(OC)nc2n1.COCCOc1nc(N)c2nc(OC)n(CCC3CCN(C(=O)OC(C)(C)C)CC3)c2n1.
What is the InChIKey of 6-amino-9-[2-(1-benzylpiperidin-4-yl)ethyl]-2-(2-methoxyethoxy)-7H-purin-8-one;tert-butyl 4-[2-[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-(methylsulfonyloxymethyl)piperidine-1-carboxylate;8-methoxy-2-(2-methoxyethoxy)-7H-purin-6-amine?
The InChIKey is AMFGLMZLXHRNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O3.C21H34N6O5.C12H23NO5S.C9H13N5O3/c1-30-13-14-31-21-25-19(23)18-20(26-21)28(22(29)24-18)12-9-16-7-10-27(11-8-16)15-17-5-3-2-4-6-17;1-21(2,3)32-20(28)26-9-6-14(7-10-26)8-11-27-17-15(23-19(27)30-5)16(22)24-18(25-17)31-13-12-29-4;1-12(2,3)18-11(14)13-7-5-10(6-8-13)9-17-19(4,15)16;1-15-3-4-17-9-12-6(10)5-7(14-9)13-8(11-5)16-2/h2-6,16H,7-15H2,1H3,(H,24,29)(H2,23,25,26);14H,6-13H2,1-5H3,(H2,22,24,25);10H,5-9H2,1-4H3;3-4H2,1-2H3,(H3,10,11,12,13,14).
What are the key properties of 6-amino-9-[2-(1-benzylpiperidin-4-yl)ethyl]-2-(2-methoxyethoxy)-7H-purin-8-one;tert-butyl 4-[2-[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-(methylsulfonyloxymethyl)piperidine-1-carboxylate;8-methoxy-2-(2-methoxyethoxy)-7H-purin-6-amine?
6-amino-9-[2-(1-benzylpiperidin-4-yl)ethyl]-2-(2-methoxyethoxy)-7H-purin-8-one;tert-butyl 4-[2-[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-(methylsulfonyloxymethyl)piperidine-1-carboxylate;8-methoxy-2-(2-methoxyethoxy)-7H-purin-6-amine has a molecular weight of 1409.68 g/mol, XLogP of 6.09, 25 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-[2-(1-benzylpiperidin-4-yl)ethyl]-2-(2-methoxyethoxy)-7H-purin-8-one;tert-butyl 4-[2-[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-(methylsulfonyloxymethyl)piperidine-1-carboxylate;8-methoxy-2-(2-methoxyethoxy)-7H-purin-6-amine is sourced from PubChem (CID 157159626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).