tert-butyl 7-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-5-methylindole-1-carboxylate;3-[(2-fluoro-4-nitrophenyl)methyl]-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine

C38H33FN14O6 — CID 68891216

IUPACtert-butyl 7-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-5-methylindole-1-carboxylate;3-[(2-fluoro-4-nitrophenyl)methyl]-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine
SMILESCc1cc(Cn2nnc3c(-c4ccco4)nc(N)nc32)c2c(ccn2C(=O)OC(C)(C)C)c1.Nc1nc(-c2ccco2)c2nnn(Cc3ccc([N+](=O)[O-])cc3F)c2n1
InChIInChI=1S/C23H23N7O3.C15H10FN7O3/c1-13-10-14-7-8-29(22(31)33-23(2,3)4)19(14)15(11-13)12-30-20-18(27-28-30)17(25-21(24)26-20)16-6-5-9-32-16;16-10-6-9(23(24)25)4-3-8(10)7-22-14-13(20-21-22)12(18-15(17)19-14)11-2-1-5-26-11/h5-11H,12H2,1-4H3,(H2,24,25,26);1-6H,7H2,(H2,17,18,19)
InChIKeyYDUXUXPQIOPTDD-UHFFFAOYSA-N
MW800.77 g/mol
LogP6.32
Rot. Bonds7

About tert-butyl 7-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-5-methylindole-1-carboxylate;3-[(2-fluoro-4-nitrophenyl)methyl]-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine

tert-butyl 7-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-5-methylindole-1-carboxylate;3-[(2-fluoro-4-nitrophenyl)methyl]-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine (PubChem CID 68891216) has the molecular formula C38H33FN14O6 and a molecular weight of 800.77 g/mol. Its IUPAC name is tert-butyl 7-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-5-methylindole-1-carboxylate;3-[(2-fluoro-4-nitrophenyl)methyl]-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine.

Molecular Properties

Compound Nametert-butyl 7-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-5-methylindole-1-carboxylate;3-[(2-fluoro-4-nitrophenyl)methyl]-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine
PubChem CID68891216
Molecular FormulaC38H33FN14O6
Molecular Weight800.77 g/mol
Exact Mass800.27
IUPAC Nametert-butyl 7-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-5-methylindole-1-carboxylate;3-[(2-fluoro-4-nitrophenyl)methyl]-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine
SMILESCc1cc(Cn2nnc3c(-c4ccco4)nc(N)nc32)c2c(ccn2C(=O)OC(C)(C)C)c1.Nc1nc(-c2ccco2)c2nnn(Cc3ccc([N+](=O)[O-])cc3F)c2n1
InChIInChI=1S/C23H23N7O3.C15H10FN7O3/c1-13-10-14-7-8-29(22(31)33-23(2,3)4)19(14)15(11-13)12-30-20-18(27-28-30)17(25-21(24)26-20)16-6-5-9-32-16;16-10-6-9(23(24)25)4-3-8(10)7-22-14-13(20-21-22)12(18-15(17)19-14)11-2-1-5-26-11/h5-11H,12H2,1-4H3,(H2,24,25,26);1-6H,7H2,(H2,17,18,19)
InChIKeyYDUXUXPQIOPTDD-UHFFFAOYSA-N
XLogP6.32
TPSA265.67 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500800.77
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-5-methylindole-1-carboxylate;3-[(2-fluoro-4-nitrophenyl)methyl]-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine?
The IUPAC name of tert-butyl 7-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-5-methylindole-1-carboxylate;3-[(2-fluoro-4-nitrophenyl)methyl]-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine (CID 68891216) is tert-butyl 7-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-5-methylindole-1-carboxylate;3-[(2-fluoro-4-nitrophenyl)methyl]-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine.
What is the SMILES notation for tert-butyl 7-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-5-methylindole-1-carboxylate;3-[(2-fluoro-4-nitrophenyl)methyl]-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine?
The canonical SMILES for tert-butyl 7-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-5-methylindole-1-carboxylate;3-[(2-fluoro-4-nitrophenyl)methyl]-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine is Cc1cc(Cn2nnc3c(-c4ccco4)nc(N)nc32)c2c(ccn2C(=O)OC(C)(C)C)c1.Nc1nc(-c2ccco2)c2nnn(Cc3ccc([N+](=O)[O-])cc3F)c2n1.
What is the InChIKey of tert-butyl 7-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-5-methylindole-1-carboxylate;3-[(2-fluoro-4-nitrophenyl)methyl]-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine?
The InChIKey is YDUXUXPQIOPTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O3.C15H10FN7O3/c1-13-10-14-7-8-29(22(31)33-23(2,3)4)19(14)15(11-13)12-30-20-18(27-28-30)17(25-21(24)26-20)16-6-5-9-32-16;16-10-6-9(23(24)25)4-3-8(10)7-22-14-13(20-21-22)12(18-15(17)19-14)11-2-1-5-26-11/h5-11H,12H2,1-4H3,(H2,24,25,26);1-6H,7H2,(H2,17,18,19).
What are the key properties of tert-butyl 7-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-5-methylindole-1-carboxylate;3-[(2-fluoro-4-nitrophenyl)methyl]-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine?
tert-butyl 7-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-5-methylindole-1-carboxylate;3-[(2-fluoro-4-nitrophenyl)methyl]-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine has a molecular weight of 800.77 g/mol, XLogP of 6.32, 7 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-5-methylindole-1-carboxylate;3-[(2-fluoro-4-nitrophenyl)methyl]-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine is sourced from PubChem (CID 68891216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).