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

C37H34N14O4 — CID 68891279

IUPAC3-[(4-aminophenyl)methyl]-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine;tert-butyl 5-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2cc(Cn3nnc4c(-c5ccco5)nc(N)nc43)ccc21.Nc1ccc(Cn2nnc3c(-c4ccco4)nc(N)nc32)cc1
InChIInChI=1S/C22H21N7O3.C15H13N7O/c1-22(2,3)32-21(30)28-9-8-14-11-13(6-7-15(14)28)12-29-19-18(26-27-29)17(24-20(23)25-19)16-5-4-10-31-16;16-10-5-3-9(4-6-10)8-22-14-13(20-21-22)12(18-15(17)19-14)11-2-1-7-23-11/h4-11H,12H2,1-3H3,(H2,23,24,25);1-7H,8,16H2,(H2,17,18,19)
InChIKeyJCXCSHHFOYXDTK-UHFFFAOYSA-N
MW738.77 g/mol
LogP5.54
Rot. Bonds6

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

3-[(4-aminophenyl)methyl]-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine;tert-butyl 5-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]indole-1-carboxylate (PubChem CID 68891279) has the molecular formula C37H34N14O4 and a molecular weight of 738.77 g/mol. Its IUPAC name is 3-[(4-aminophenyl)methyl]-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine;tert-butyl 5-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]indole-1-carboxylate.

Molecular Properties

Compound Name3-[(4-aminophenyl)methyl]-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine;tert-butyl 5-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]indole-1-carboxylate
PubChem CID68891279
Molecular FormulaC37H34N14O4
Molecular Weight738.77 g/mol
Exact Mass738.29
IUPAC Name3-[(4-aminophenyl)methyl]-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine;tert-butyl 5-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2cc(Cn3nnc4c(-c5ccco5)nc(N)nc43)ccc21.Nc1ccc(Cn2nnc3c(-c4ccco4)nc(N)nc32)cc1
InChIInChI=1S/C22H21N7O3.C15H13N7O/c1-22(2,3)32-21(30)28-9-8-14-11-13(6-7-15(14)28)12-29-19-18(26-27-29)17(24-20(23)25-19)16-5-4-10-31-16;16-10-5-3-9(4-6-10)8-22-14-13(20-21-22)12(18-15(17)19-14)11-2-1-7-23-11/h4-11H,12H2,1-3H3,(H2,23,24,25);1-7H,8,16H2,(H2,17,18,19)
InChIKeyJCXCSHHFOYXDTK-UHFFFAOYSA-N
XLogP5.54
TPSA248.55 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500738.77
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-[(4-aminophenyl)methyl]-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine;tert-butyl 5-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]indole-1-carboxylate 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 3-[(4-aminophenyl)methyl]-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine;tert-butyl 5-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]indole-1-carboxylate?
The IUPAC name of 3-[(4-aminophenyl)methyl]-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine;tert-butyl 5-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]indole-1-carboxylate (CID 68891279) is 3-[(4-aminophenyl)methyl]-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine;tert-butyl 5-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]indole-1-carboxylate.
What is the SMILES notation for 3-[(4-aminophenyl)methyl]-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine;tert-butyl 5-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]indole-1-carboxylate?
The canonical SMILES for 3-[(4-aminophenyl)methyl]-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine;tert-butyl 5-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]indole-1-carboxylate is CC(C)(C)OC(=O)n1ccc2cc(Cn3nnc4c(-c5ccco5)nc(N)nc43)ccc21.Nc1ccc(Cn2nnc3c(-c4ccco4)nc(N)nc32)cc1.
What is the InChIKey of 3-[(4-aminophenyl)methyl]-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine;tert-butyl 5-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]indole-1-carboxylate?
The InChIKey is JCXCSHHFOYXDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O3.C15H13N7O/c1-22(2,3)32-21(30)28-9-8-14-11-13(6-7-15(14)28)12-29-19-18(26-27-29)17(24-20(23)25-19)16-5-4-10-31-16;16-10-5-3-9(4-6-10)8-22-14-13(20-21-22)12(18-15(17)19-14)11-2-1-7-23-11/h4-11H,12H2,1-3H3,(H2,23,24,25);1-7H,8,16H2,(H2,17,18,19).
What are the key properties of 3-[(4-aminophenyl)methyl]-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine;tert-butyl 5-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]indole-1-carboxylate?
3-[(4-aminophenyl)methyl]-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine;tert-butyl 5-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]indole-1-carboxylate has a molecular weight of 738.77 g/mol, XLogP of 5.54, 6 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-aminophenyl)methyl]-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine;tert-butyl 5-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]indole-1-carboxylate is sourced from PubChem (CID 68891279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).