2-(benzylamino)-1,7-dihydropurin-6-one;6-N-benzyl-7H-purine-2,6-diamine;4-tert-butyl-N-(4-oxo-3,5-dihydropyrrolo[2,3-d]pyrimidin-2-yl)benzamide;6-N-(3-ethoxypropyl)-7H-purine-2,6-diamine;6-[2-(2-ethylhexoxy)ethoxy]-7H-purin-2-amine;6-(2-phenoxyethoxy)-7H-purin-2-amine;6-N-(2-phenylethyl)-7H-purine-2,6-diamine;6-phenylmethoxy-7H-purin-2-amine

C104H120N42O9 — CID 158000679

IUPAC2-(benzylamino)-1,7-dihydropurin-6-one;6-N-benzyl-7H-purine-2,6-diamine;4-tert-butyl-N-(4-oxo-3,5-dihydropyrrolo[2,3-d]pyrimidin-2-yl)benzamide;6-N-(3-ethoxypropyl)-7H-purine-2,6-diamine;6-[2-(2-ethylhexoxy)ethoxy]-7H-purin-2-amine;6-(2-phenoxyethoxy)-7H-purin-2-amine;6-N-(2-phenylethyl)-7H-purine-2,6-diamine;6-phenylmethoxy-7H-purin-2-amine
SMILESCC(C)(C)c1ccc(C(=O)Nc2nc3c(c(=O)[nH]2)CC=N3)cc1.CCCCC(CC)COCCOc1nc(N)nc2nc[nH]c12.CCOCCCNc1nc(N)nc2nc[nH]c12.Nc1nc(NCCc2ccccc2)c2[nH]cnc2n1.Nc1nc(NCc2ccccc2)c2[nH]cnc2n1.Nc1nc(OCCOc2ccccc2)c2[nH]cnc2n1.Nc1nc(OCc2ccccc2)c2[nH]cnc2n1.O=c1[nH]c(NCc2ccccc2)nc2nc[nH]c12
InChIInChI=1S/C17H18N4O2.C15H25N5O2.C13H14N6.C13H13N5O2.C12H12N6.2C12H11N5O.C10H16N6O/c1-17(2,3)11-6-4-10(5-7-11)14(22)20-16-19-13-12(8-9-18-13)15(23)21-16;1-3-5-6-11(4-2)9-21-7-8-22-14-12-13(18-10-17-12)19-15(16)20-14;14-13-18-11(10-12(19-13)17-8-16-10)15-7-6-9-4-2-1-3-5-9;14-13-17-11-10(15-8-16-11)12(18-13)20-7-6-19-9-4-2-1-3-5-9;13-12-17-10(9-11(18-12)16-7-15-9)14-6-8-4-2-1-3-5-8;13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8;18-11-9-10(15-7-14-9)16-12(17-11)13-6-8-4-2-1-3-5-8;1-2-17-5-3-4-12-8-7-9(14-6-13-7)16-10(11)15-8/h4-7,9H,8H2,1-3H3,(H2,19,20,21,22,23);10-11H,3-9H2,1-2H3,(H3,16,17,18,19,20);1-5,8H,6-7H2,(H4,14,15,16,17,18,19);1-5,8H,6-7H2,(H3,14,15,16,17,18);1-5,7H,6H2,(H4,13,14,15,16,17,18);1-5,7H,6H2,(H3,13,14,15,16,17);1-5,7H,6H2,(H3,13,14,15,16,17,18);6H,2-5H2,1H3,(H4,11,12,13,14,15,16)
InChIKeyFDRRBKNJMCCYNX-UHFFFAOYSA-N
MW2102.39 g/mol
LogP13.20
Rot. Bonds36

About 2-(benzylamino)-1,7-dihydropurin-6-one;6-N-benzyl-7H-purine-2,6-diamine;4-tert-butyl-N-(4-oxo-3,5-dihydropyrrolo[2,3-d]pyrimidin-2-yl)benzamide;6-N-(3-ethoxypropyl)-7H-purine-2,6-diamine;6-[2-(2-ethylhexoxy)ethoxy]-7H-purin-2-amine;6-(2-phenoxyethoxy)-7H-purin-2-amine;6-N-(2-phenylethyl)-7H-purine-2,6-diamine;6-phenylmethoxy-7H-purin-2-amine

2-(benzylamino)-1,7-dihydropurin-6-one;6-N-benzyl-7H-purine-2,6-diamine;4-tert-butyl-N-(4-oxo-3,5-dihydropyrrolo[2,3-d]pyrimidin-2-yl)benzamide;6-N-(3-ethoxypropyl)-7H-purine-2,6-diamine;6-[2-(2-ethylhexoxy)ethoxy]-7H-purin-2-amine;6-(2-phenoxyethoxy)-7H-purin-2-amine;6-N-(2-phenylethyl)-7H-purine-2,6-diamine;6-phenylmethoxy-7H-purin-2-amine (PubChem CID 158000679) has the molecular formula C104H120N42O9 and a molecular weight of 2102.39 g/mol. Its IUPAC name is 2-(benzylamino)-1,7-dihydropurin-6-one;6-N-benzyl-7H-purine-2,6-diamine;4-tert-butyl-N-(4-oxo-3,5-dihydropyrrolo[2,3-d]pyrimidin-2-yl)benzamide;6-N-(3-ethoxypropyl)-7H-purine-2,6-diamine;6-[2-(2-ethylhexoxy)ethoxy]-7H-purin-2-amine;6-(2-phenoxyethoxy)-7H-purin-2-amine;6-N-(2-phenylethyl)-7H-purine-2,6-diamine;6-phenylmethoxy-7H-purin-2-amine.

Molecular Properties

Compound Name2-(benzylamino)-1,7-dihydropurin-6-one;6-N-benzyl-7H-purine-2,6-diamine;4-tert-butyl-N-(4-oxo-3,5-dihydropyrrolo[2,3-d]pyrimidin-2-yl)benzamide;6-N-(3-ethoxypropyl)-7H-purine-2,6-diamine;6-[2-(2-ethylhexoxy)ethoxy]-7H-purin-2-amine;6-(2-phenoxyethoxy)-7H-purin-2-amine;6-N-(2-phenylethyl)-7H-purine-2,6-diamine;6-phenylmethoxy-7H-purin-2-amine
PubChem CID158000679
Molecular FormulaC104H120N42O9
Molecular Weight2102.39 g/mol
Exact Mass2101.02
IUPAC Name2-(benzylamino)-1,7-dihydropurin-6-one;6-N-benzyl-7H-purine-2,6-diamine;4-tert-butyl-N-(4-oxo-3,5-dihydropyrrolo[2,3-d]pyrimidin-2-yl)benzamide;6-N-(3-ethoxypropyl)-7H-purine-2,6-diamine;6-[2-(2-ethylhexoxy)ethoxy]-7H-purin-2-amine;6-(2-phenoxyethoxy)-7H-purin-2-amine;6-N-(2-phenylethyl)-7H-purine-2,6-diamine;6-phenylmethoxy-7H-purin-2-amine
SMILESCC(C)(C)c1ccc(C(=O)Nc2nc3c(c(=O)[nH]2)CC=N3)cc1.CCCCC(CC)COCCOc1nc(N)nc2nc[nH]c12.CCOCCCNc1nc(N)nc2nc[nH]c12.Nc1nc(NCCc2ccccc2)c2[nH]cnc2n1.Nc1nc(NCc2ccccc2)c2[nH]cnc2n1.Nc1nc(OCCOc2ccccc2)c2[nH]cnc2n1.Nc1nc(OCc2ccccc2)c2[nH]cnc2n1.O=c1[nH]c(NCc2ccccc2)nc2nc[nH]c12
InChIInChI=1S/C17H18N4O2.C15H25N5O2.C13H14N6.C13H13N5O2.C12H12N6.2C12H11N5O.C10H16N6O/c1-17(2,3)11-6-4-10(5-7-11)14(22)20-16-19-13-12(8-9-18-13)15(23)21-16;1-3-5-6-11(4-2)9-21-7-8-22-14-12-13(18-10-17-12)19-15(16)20-14;14-13-18-11(10-12(19-13)17-8-16-10)15-7-6-9-4-2-1-3-5-9;14-13-17-11-10(15-8-16-11)12(18-13)20-7-6-19-9-4-2-1-3-5-9;13-12-17-10(9-11(18-12)16-7-15-9)14-6-8-4-2-1-3-5-8;13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8;18-11-9-10(15-7-14-9)16-12(17-11)13-6-8-4-2-1-3-5-8;1-2-17-5-3-4-12-8-7-9(14-6-13-7)16-10(11)15-8/h4-7,9H,8H2,1-3H3,(H2,19,20,21,22,23);10-11H,3-9H2,1-2H3,(H3,16,17,18,19,20);1-5,8H,6-7H2,(H4,14,15,16,17,18,19);1-5,8H,6-7H2,(H3,14,15,16,17,18);1-5,7H,6H2,(H4,13,14,15,16,17,18);1-5,7H,6H2,(H3,13,14,15,16,17);1-5,7H,6H2,(H3,13,14,15,16,17,18);6H,2-5H2,1H3,(H4,11,12,13,14,15,16)
InChIKeyFDRRBKNJMCCYNX-UHFFFAOYSA-N
XLogP13.20
TPSA748.02 Ų
H-Bond Donors20
H-Bond Acceptors41
Rotatable Bonds36
Heavy Atoms155
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002102.39
LogP ≤ 513.20
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

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

Analyze 2-(benzylamino)-1,7-dihydropurin-6-one;6-N-benzyl-7H-purine-2,6-diamine;4-tert-butyl-N-(4-oxo-3,5-dihydropyrrolo[2,3-d]pyrimidin-2-yl)benzamide;6-N-(3-ethoxypropyl)-7H-purine-2,6-diamine;6-[2-(2-ethylhexoxy)ethoxy]-7H-purin-2-amine;6-(2-phenoxyethoxy)-7H-purin-2-amine;6-N-(2-phenylethyl)-7H-purine-2,6-diamine;6-phenylmethoxy-7H-purin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-1,7-dihydropurin-6-one;6-N-benzyl-7H-purine-2,6-diamine;4-tert-butyl-N-(4-oxo-3,5-dihydropyrrolo[2,3-d]pyrimidin-2-yl)benzamide;6-N-(3-ethoxypropyl)-7H-purine-2,6-diamine;6-[2-(2-ethylhexoxy)ethoxy]-7H-purin-2-amine;6-(2-phenoxyethoxy)-7H-purin-2-amine;6-N-(2-phenylethyl)-7H-purine-2,6-diamine;6-phenylmethoxy-7H-purin-2-amine?
The IUPAC name of 2-(benzylamino)-1,7-dihydropurin-6-one;6-N-benzyl-7H-purine-2,6-diamine;4-tert-butyl-N-(4-oxo-3,5-dihydropyrrolo[2,3-d]pyrimidin-2-yl)benzamide;6-N-(3-ethoxypropyl)-7H-purine-2,6-diamine;6-[2-(2-ethylhexoxy)ethoxy]-7H-purin-2-amine;6-(2-phenoxyethoxy)-7H-purin-2-amine;6-N-(2-phenylethyl)-7H-purine-2,6-diamine;6-phenylmethoxy-7H-purin-2-amine (CID 158000679) is 2-(benzylamino)-1,7-dihydropurin-6-one;6-N-benzyl-7H-purine-2,6-diamine;4-tert-butyl-N-(4-oxo-3,5-dihydropyrrolo[2,3-d]pyrimidin-2-yl)benzamide;6-N-(3-ethoxypropyl)-7H-purine-2,6-diamine;6-[2-(2-ethylhexoxy)ethoxy]-7H-purin-2-amine;6-(2-phenoxyethoxy)-7H-purin-2-amine;6-N-(2-phenylethyl)-7H-purine-2,6-diamine;6-phenylmethoxy-7H-purin-2-amine.
What is the SMILES notation for 2-(benzylamino)-1,7-dihydropurin-6-one;6-N-benzyl-7H-purine-2,6-diamine;4-tert-butyl-N-(4-oxo-3,5-dihydropyrrolo[2,3-d]pyrimidin-2-yl)benzamide;6-N-(3-ethoxypropyl)-7H-purine-2,6-diamine;6-[2-(2-ethylhexoxy)ethoxy]-7H-purin-2-amine;6-(2-phenoxyethoxy)-7H-purin-2-amine;6-N-(2-phenylethyl)-7H-purine-2,6-diamine;6-phenylmethoxy-7H-purin-2-amine?
The canonical SMILES for 2-(benzylamino)-1,7-dihydropurin-6-one;6-N-benzyl-7H-purine-2,6-diamine;4-tert-butyl-N-(4-oxo-3,5-dihydropyrrolo[2,3-d]pyrimidin-2-yl)benzamide;6-N-(3-ethoxypropyl)-7H-purine-2,6-diamine;6-[2-(2-ethylhexoxy)ethoxy]-7H-purin-2-amine;6-(2-phenoxyethoxy)-7H-purin-2-amine;6-N-(2-phenylethyl)-7H-purine-2,6-diamine;6-phenylmethoxy-7H-purin-2-amine is CC(C)(C)c1ccc(C(=O)Nc2nc3c(c(=O)[nH]2)CC=N3)cc1.CCCCC(CC)COCCOc1nc(N)nc2nc[nH]c12.CCOCCCNc1nc(N)nc2nc[nH]c12.Nc1nc(NCCc2ccccc2)c2[nH]cnc2n1.Nc1nc(NCc2ccccc2)c2[nH]cnc2n1.Nc1nc(OCCOc2ccccc2)c2[nH]cnc2n1.Nc1nc(OCc2ccccc2)c2[nH]cnc2n1.O=c1[nH]c(NCc2ccccc2)nc2nc[nH]c12.
What is the InChIKey of 2-(benzylamino)-1,7-dihydropurin-6-one;6-N-benzyl-7H-purine-2,6-diamine;4-tert-butyl-N-(4-oxo-3,5-dihydropyrrolo[2,3-d]pyrimidin-2-yl)benzamide;6-N-(3-ethoxypropyl)-7H-purine-2,6-diamine;6-[2-(2-ethylhexoxy)ethoxy]-7H-purin-2-amine;6-(2-phenoxyethoxy)-7H-purin-2-amine;6-N-(2-phenylethyl)-7H-purine-2,6-diamine;6-phenylmethoxy-7H-purin-2-amine?
The InChIKey is FDRRBKNJMCCYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2.C15H25N5O2.C13H14N6.C13H13N5O2.C12H12N6.2C12H11N5O.C10H16N6O/c1-17(2,3)11-6-4-10(5-7-11)14(22)20-16-19-13-12(8-9-18-13)15(23)21-16;1-3-5-6-11(4-2)9-21-7-8-22-14-12-13(18-10-17-12)19-15(16)20-14;14-13-18-11(10-12(19-13)17-8-16-10)15-7-6-9-4-2-1-3-5-9;14-13-17-11-10(15-8-16-11)12(18-13)20-7-6-19-9-4-2-1-3-5-9;13-12-17-10(9-11(18-12)16-7-15-9)14-6-8-4-2-1-3-5-8;13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8;18-11-9-10(15-7-14-9)16-12(17-11)13-6-8-4-2-1-3-5-8;1-2-17-5-3-4-12-8-7-9(14-6-13-7)16-10(11)15-8/h4-7,9H,8H2,1-3H3,(H2,19,20,21,22,23);10-11H,3-9H2,1-2H3,(H3,16,17,18,19,20);1-5,8H,6-7H2,(H4,14,15,16,17,18,19);1-5,8H,6-7H2,(H3,14,15,16,17,18);1-5,7H,6H2,(H4,13,14,15,16,17,18);1-5,7H,6H2,(H3,13,14,15,16,17);1-5,7H,6H2,(H3,13,14,15,16,17,18);6H,2-5H2,1H3,(H4,11,12,13,14,15,16).
What are the key properties of 2-(benzylamino)-1,7-dihydropurin-6-one;6-N-benzyl-7H-purine-2,6-diamine;4-tert-butyl-N-(4-oxo-3,5-dihydropyrrolo[2,3-d]pyrimidin-2-yl)benzamide;6-N-(3-ethoxypropyl)-7H-purine-2,6-diamine;6-[2-(2-ethylhexoxy)ethoxy]-7H-purin-2-amine;6-(2-phenoxyethoxy)-7H-purin-2-amine;6-N-(2-phenylethyl)-7H-purine-2,6-diamine;6-phenylmethoxy-7H-purin-2-amine?
2-(benzylamino)-1,7-dihydropurin-6-one;6-N-benzyl-7H-purine-2,6-diamine;4-tert-butyl-N-(4-oxo-3,5-dihydropyrrolo[2,3-d]pyrimidin-2-yl)benzamide;6-N-(3-ethoxypropyl)-7H-purine-2,6-diamine;6-[2-(2-ethylhexoxy)ethoxy]-7H-purin-2-amine;6-(2-phenoxyethoxy)-7H-purin-2-amine;6-N-(2-phenylethyl)-7H-purine-2,6-diamine;6-phenylmethoxy-7H-purin-2-amine has a molecular weight of 2102.39 g/mol, XLogP of 13.20, 36 rotatable bonds, 20 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-1,7-dihydropurin-6-one;6-N-benzyl-7H-purine-2,6-diamine;4-tert-butyl-N-(4-oxo-3,5-dihydropyrrolo[2,3-d]pyrimidin-2-yl)benzamide;6-N-(3-ethoxypropyl)-7H-purine-2,6-diamine;6-[2-(2-ethylhexoxy)ethoxy]-7H-purin-2-amine;6-(2-phenoxyethoxy)-7H-purin-2-amine;6-N-(2-phenylethyl)-7H-purine-2,6-diamine;6-phenylmethoxy-7H-purin-2-amine is sourced from PubChem (CID 158000679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).