tert-butyl N-[4-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]-N-methylcarbamate;tert-butyl 2-[5-amino-3-[(3-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]pyrrole-1-carboxylate;7-(5-methylfuran-2-yl)-3-[(4-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-5-amine

C57H56N22O10 — CID 87657772

IUPACtert-butyl N-[4-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]-N-methylcarbamate;tert-butyl 2-[5-amino-3-[(3-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]pyrrole-1-carboxylate;7-(5-methylfuran-2-yl)-3-[(4-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-5-amine
SMILESCC(C)(C)OC(=O)n1cccc1-c1nc(N)nc2c1nnn2Cc1cccc([N+](=O)[O-])c1.CN(C(=O)OC(C)(C)C)c1ccc(Cn2nnc3c(-c4ccco4)nc(N)nc32)cc1.Cc1ccc(-c2nc(N)nc3c2nnn3Cc2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C21H23N7O3.C20H20N8O4.C16H13N7O3/c1-21(2,3)31-20(29)27(4)14-9-7-13(8-10-14)12-28-18-17(25-26-28)16(23-19(22)24-18)15-6-5-11-30-15;1-20(2,3)32-19(29)26-9-5-8-14(26)15-16-17(23-18(21)22-15)27(25-24-16)11-12-6-4-7-13(10-12)28(30)31;1-9-2-7-12(26-9)13-14-15(19-16(17)18-13)22(21-20-14)8-10-3-5-11(6-4-10)23(24)25/h5-11H,12H2,1-4H3,(H2,22,23,24);4-10H,11H2,1-3H3,(H2,21,22,23);2-7H,8H2,1H3,(H2,17,18,19)
InChIKeyOAHPUBYZQJSGSB-UHFFFAOYSA-N
MW1209.22 g/mol
LogP8.82
Rot. Bonds12

About tert-butyl N-[4-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]-N-methylcarbamate;tert-butyl 2-[5-amino-3-[(3-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]pyrrole-1-carboxylate;7-(5-methylfuran-2-yl)-3-[(4-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-5-amine

tert-butyl N-[4-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]-N-methylcarbamate;tert-butyl 2-[5-amino-3-[(3-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]pyrrole-1-carboxylate;7-(5-methylfuran-2-yl)-3-[(4-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-5-amine (PubChem CID 87657772) has the molecular formula C57H56N22O10 and a molecular weight of 1209.22 g/mol. Its IUPAC name is tert-butyl N-[4-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]-N-methylcarbamate;tert-butyl 2-[5-amino-3-[(3-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]pyrrole-1-carboxylate;7-(5-methylfuran-2-yl)-3-[(4-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-5-amine.

Molecular Properties

Compound Nametert-butyl N-[4-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]-N-methylcarbamate;tert-butyl 2-[5-amino-3-[(3-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]pyrrole-1-carboxylate;7-(5-methylfuran-2-yl)-3-[(4-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-5-amine
PubChem CID87657772
Molecular FormulaC57H56N22O10
Molecular Weight1209.22 g/mol
Exact Mass1208.45
IUPAC Nametert-butyl N-[4-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]-N-methylcarbamate;tert-butyl 2-[5-amino-3-[(3-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]pyrrole-1-carboxylate;7-(5-methylfuran-2-yl)-3-[(4-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-5-amine
SMILESCC(C)(C)OC(=O)n1cccc1-c1nc(N)nc2c1nnn2Cc1cccc([N+](=O)[O-])c1.CN(C(=O)OC(C)(C)C)c1ccc(Cn2nnc3c(-c4ccco4)nc(N)nc32)cc1.Cc1ccc(-c2nc(N)nc3c2nnn3Cc2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C21H23N7O3.C20H20N8O4.C16H13N7O3/c1-21(2,3)31-20(29)27(4)14-9-7-13(8-10-14)12-28-18-17(25-26-28)16(23-19(22)24-18)15-6-5-11-30-15;1-20(2,3)32-19(29)26-9-5-8-14(26)15-16-17(23-18(21)22-15)27(25-24-16)11-12-6-4-7-13(10-12)28(30)31;1-9-2-7-12(26-9)13-14-15(19-16(17)18-13)22(21-20-14)8-10-3-5-11(6-4-10)23(24)25/h5-11H,12H2,1-4H3,(H2,22,23,24);4-10H,11H2,1-3H3,(H2,21,22,23);2-7H,8H2,1H3,(H2,17,18,19)
InChIKeyOAHPUBYZQJSGSB-UHFFFAOYSA-N
XLogP8.82
TPSA420.86 Ų
H-Bond Donors3
H-Bond Acceptors29
Rotatable Bonds12
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001209.22
LogP ≤ 58.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[4-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]-N-methylcarbamate;tert-butyl 2-[5-amino-3-[(3-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]pyrrole-1-carboxylate;7-(5-methylfuran-2-yl)-3-[(4-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]-N-methylcarbamate;tert-butyl 2-[5-amino-3-[(3-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]pyrrole-1-carboxylate;7-(5-methylfuran-2-yl)-3-[(4-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-5-amine?
The IUPAC name of tert-butyl N-[4-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]-N-methylcarbamate;tert-butyl 2-[5-amino-3-[(3-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]pyrrole-1-carboxylate;7-(5-methylfuran-2-yl)-3-[(4-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-5-amine (CID 87657772) is tert-butyl N-[4-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]-N-methylcarbamate;tert-butyl 2-[5-amino-3-[(3-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]pyrrole-1-carboxylate;7-(5-methylfuran-2-yl)-3-[(4-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-5-amine.
What is the SMILES notation for tert-butyl N-[4-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]-N-methylcarbamate;tert-butyl 2-[5-amino-3-[(3-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]pyrrole-1-carboxylate;7-(5-methylfuran-2-yl)-3-[(4-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-5-amine?
The canonical SMILES for tert-butyl N-[4-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]-N-methylcarbamate;tert-butyl 2-[5-amino-3-[(3-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]pyrrole-1-carboxylate;7-(5-methylfuran-2-yl)-3-[(4-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-5-amine is CC(C)(C)OC(=O)n1cccc1-c1nc(N)nc2c1nnn2Cc1cccc([N+](=O)[O-])c1.CN(C(=O)OC(C)(C)C)c1ccc(Cn2nnc3c(-c4ccco4)nc(N)nc32)cc1.Cc1ccc(-c2nc(N)nc3c2nnn3Cc2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of tert-butyl N-[4-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]-N-methylcarbamate;tert-butyl 2-[5-amino-3-[(3-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]pyrrole-1-carboxylate;7-(5-methylfuran-2-yl)-3-[(4-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-5-amine?
The InChIKey is OAHPUBYZQJSGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O3.C20H20N8O4.C16H13N7O3/c1-21(2,3)31-20(29)27(4)14-9-7-13(8-10-14)12-28-18-17(25-26-28)16(23-19(22)24-18)15-6-5-11-30-15;1-20(2,3)32-19(29)26-9-5-8-14(26)15-16-17(23-18(21)22-15)27(25-24-16)11-12-6-4-7-13(10-12)28(30)31;1-9-2-7-12(26-9)13-14-15(19-16(17)18-13)22(21-20-14)8-10-3-5-11(6-4-10)23(24)25/h5-11H,12H2,1-4H3,(H2,22,23,24);4-10H,11H2,1-3H3,(H2,21,22,23);2-7H,8H2,1H3,(H2,17,18,19).
What are the key properties of tert-butyl N-[4-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]-N-methylcarbamate;tert-butyl 2-[5-amino-3-[(3-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]pyrrole-1-carboxylate;7-(5-methylfuran-2-yl)-3-[(4-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-5-amine?
tert-butyl N-[4-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]-N-methylcarbamate;tert-butyl 2-[5-amino-3-[(3-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]pyrrole-1-carboxylate;7-(5-methylfuran-2-yl)-3-[(4-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-5-amine has a molecular weight of 1209.22 g/mol, XLogP of 8.82, 12 rotatable bonds, 3 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]-N-methylcarbamate;tert-butyl 2-[5-amino-3-[(3-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]pyrrole-1-carboxylate;7-(5-methylfuran-2-yl)-3-[(4-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-5-amine is sourced from PubChem (CID 87657772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).