methyl 4-[[4-[6-(4,6-diamino-1,3,5-triazin-2-yl)-2-bicyclo[2.2.1]heptanyl]-6-(4-methoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate

C29H30N10O4 — CID 54269412

IUPACmethyl 4-[[4-[6-(4,6-diamino-1,3,5-triazin-2-yl)-2-bicyclo[2.2.1]heptanyl]-6-(4-methoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(Nc3ccc(C(=O)OC)cc3)nc(C3CC4CC(c5nc(N)nc(N)n5)C3C4)n2)cc1
InChIInChI=1S/C29H30N10O4/c1-42-24(40)15-3-7-17(8-4-15)32-28-36-23(37-29(39-28)33-18-9-5-16(6-10-18)25(41)43-2)21-13-14-11-19(21)20(12-14)22-34-26(30)38-27(31)35-22/h3-10,14,19-21H,11-13H2,1-2H3,(H4,30,31,34,35,38)(H2,32,33,36,37,39)
InChIKeyRJBYJLQSEZBKLM-UHFFFAOYSA-N
MW582.63 g/mol
LogP3.58
Rot. Bonds8

About methyl 4-[[4-[6-(4,6-diamino-1,3,5-triazin-2-yl)-2-bicyclo[2.2.1]heptanyl]-6-(4-methoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate

methyl 4-[[4-[6-(4,6-diamino-1,3,5-triazin-2-yl)-2-bicyclo[2.2.1]heptanyl]-6-(4-methoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate (PubChem CID 54269412) has the molecular formula C29H30N10O4 and a molecular weight of 582.63 g/mol. Its IUPAC name is methyl 4-[[4-[6-(4,6-diamino-1,3,5-triazin-2-yl)-2-bicyclo[2.2.1]heptanyl]-6-(4-methoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[6-(4,6-diamino-1,3,5-triazin-2-yl)-2-bicyclo[2.2.1]heptanyl]-6-(4-methoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate
PubChem CID54269412
Molecular FormulaC29H30N10O4
Molecular Weight582.63 g/mol
Exact Mass582.25
IUPAC Namemethyl 4-[[4-[6-(4,6-diamino-1,3,5-triazin-2-yl)-2-bicyclo[2.2.1]heptanyl]-6-(4-methoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(Nc3ccc(C(=O)OC)cc3)nc(C3CC4CC(c5nc(N)nc(N)n5)C3C4)n2)cc1
InChIInChI=1S/C29H30N10O4/c1-42-24(40)15-3-7-17(8-4-15)32-28-36-23(37-29(39-28)33-18-9-5-16(6-10-18)25(41)43-2)21-13-14-11-19(21)20(12-14)22-34-26(30)38-27(31)35-22/h3-10,14,19-21H,11-13H2,1-2H3,(H4,30,31,34,35,38)(H2,32,33,36,37,39)
InChIKeyRJBYJLQSEZBKLM-UHFFFAOYSA-N
XLogP3.58
TPSA206.04 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.63
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze methyl 4-[[4-[6-(4,6-diamino-1,3,5-triazin-2-yl)-2-bicyclo[2.2.1]heptanyl]-6-(4-methoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate 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 methyl 4-[[4-[6-(4,6-diamino-1,3,5-triazin-2-yl)-2-bicyclo[2.2.1]heptanyl]-6-(4-methoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate?
The IUPAC name of methyl 4-[[4-[6-(4,6-diamino-1,3,5-triazin-2-yl)-2-bicyclo[2.2.1]heptanyl]-6-(4-methoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate (CID 54269412) is methyl 4-[[4-[6-(4,6-diamino-1,3,5-triazin-2-yl)-2-bicyclo[2.2.1]heptanyl]-6-(4-methoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[4-[6-(4,6-diamino-1,3,5-triazin-2-yl)-2-bicyclo[2.2.1]heptanyl]-6-(4-methoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[4-[6-(4,6-diamino-1,3,5-triazin-2-yl)-2-bicyclo[2.2.1]heptanyl]-6-(4-methoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate is COC(=O)c1ccc(Nc2nc(Nc3ccc(C(=O)OC)cc3)nc(C3CC4CC(c5nc(N)nc(N)n5)C3C4)n2)cc1.
What is the InChIKey of methyl 4-[[4-[6-(4,6-diamino-1,3,5-triazin-2-yl)-2-bicyclo[2.2.1]heptanyl]-6-(4-methoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate?
The InChIKey is RJBYJLQSEZBKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N10O4/c1-42-24(40)15-3-7-17(8-4-15)32-28-36-23(37-29(39-28)33-18-9-5-16(6-10-18)25(41)43-2)21-13-14-11-19(21)20(12-14)22-34-26(30)38-27(31)35-22/h3-10,14,19-21H,11-13H2,1-2H3,(H4,30,31,34,35,38)(H2,32,33,36,37,39).
What are the key properties of methyl 4-[[4-[6-(4,6-diamino-1,3,5-triazin-2-yl)-2-bicyclo[2.2.1]heptanyl]-6-(4-methoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate?
methyl 4-[[4-[6-(4,6-diamino-1,3,5-triazin-2-yl)-2-bicyclo[2.2.1]heptanyl]-6-(4-methoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate has a molecular weight of 582.63 g/mol, XLogP of 3.58, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[6-(4,6-diamino-1,3,5-triazin-2-yl)-2-bicyclo[2.2.1]heptanyl]-6-(4-methoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate is sourced from PubChem (CID 54269412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).