tert-butyl N-[5-amino-3-[(2-methoxyphenyl)methyl]-7-(5-methylfuran-2-yl)-2H-triazolo[4,5-d]pyrimidin-1-yl]-N-[[3-[[5-amino-7-(5-methylfuran-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl]carbamate

C39H41N13O5 — CID 68891589

IUPACtert-butyl N-[5-amino-3-[(2-methoxyphenyl)methyl]-7-(5-methylfuran-2-yl)-2H-triazolo[4,5-d]pyrimidin-1-yl]-N-[[3-[[5-amino-7-(5-methylfuran-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl]carbamate
SMILESCOc1ccccc1CN1NN(N(Cc2cccc(Cn3nnc4c(-c5ccc(C)o5)nc(N)nc43)c2)C(=O)OC(C)(C)C)c2c(-c3ccc(C)o3)nc(N)nc21
InChIInChI=1S/C39H41N13O5/c1-22-14-16-28(55-22)30-32-34(44-36(40)42-30)49(47-46-32)19-24-10-9-11-25(18-24)20-51(38(53)57-39(3,4)5)52-33-31(29-17-15-23(2)56-29)43-37(41)45-35(33)50(48-52)21-26-12-7-8-13-27(26)54-6/h7-18,48H,19-21H2,1-6H3,(H2,40,42,44)(H2,41,43,45)
InChIKeyILHKUGSTDMUTME-UHFFFAOYSA-N
MW771.84 g/mol
LogP5.97
Rot. Bonds10

About tert-butyl N-[5-amino-3-[(2-methoxyphenyl)methyl]-7-(5-methylfuran-2-yl)-2H-triazolo[4,5-d]pyrimidin-1-yl]-N-[[3-[[5-amino-7-(5-methylfuran-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl]carbamate

tert-butyl N-[5-amino-3-[(2-methoxyphenyl)methyl]-7-(5-methylfuran-2-yl)-2H-triazolo[4,5-d]pyrimidin-1-yl]-N-[[3-[[5-amino-7-(5-methylfuran-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl]carbamate (PubChem CID 68891589) has the molecular formula C39H41N13O5 and a molecular weight of 771.84 g/mol. Its IUPAC name is tert-butyl N-[5-amino-3-[(2-methoxyphenyl)methyl]-7-(5-methylfuran-2-yl)-2H-triazolo[4,5-d]pyrimidin-1-yl]-N-[[3-[[5-amino-7-(5-methylfuran-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-amino-3-[(2-methoxyphenyl)methyl]-7-(5-methylfuran-2-yl)-2H-triazolo[4,5-d]pyrimidin-1-yl]-N-[[3-[[5-amino-7-(5-methylfuran-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl]carbamate
PubChem CID68891589
Molecular FormulaC39H41N13O5
Molecular Weight771.84 g/mol
Exact Mass771.34
IUPAC Nametert-butyl N-[5-amino-3-[(2-methoxyphenyl)methyl]-7-(5-methylfuran-2-yl)-2H-triazolo[4,5-d]pyrimidin-1-yl]-N-[[3-[[5-amino-7-(5-methylfuran-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl]carbamate
SMILESCOc1ccccc1CN1NN(N(Cc2cccc(Cn3nnc4c(-c5ccc(C)o5)nc(N)nc43)c2)C(=O)OC(C)(C)C)c2c(-c3ccc(C)o3)nc(N)nc21
InChIInChI=1S/C39H41N13O5/c1-22-14-16-28(55-22)30-32-34(44-36(40)42-30)49(47-46-32)19-24-10-9-11-25(18-24)20-51(38(53)57-39(3,4)5)52-33-31(29-17-15-23(2)56-29)43-37(41)45-35(33)50(48-52)21-26-12-7-8-13-27(26)54-6/h7-18,48H,19-21H2,1-6H3,(H2,40,42,44)(H2,41,43,45)
InChIKeyILHKUGSTDMUTME-UHFFFAOYSA-N
XLogP5.97
TPSA217.87 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500771.84
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Analyze tert-butyl N-[5-amino-3-[(2-methoxyphenyl)methyl]-7-(5-methylfuran-2-yl)-2H-triazolo[4,5-d]pyrimidin-1-yl]-N-[[3-[[5-amino-7-(5-methylfuran-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-amino-3-[(2-methoxyphenyl)methyl]-7-(5-methylfuran-2-yl)-2H-triazolo[4,5-d]pyrimidin-1-yl]-N-[[3-[[5-amino-7-(5-methylfuran-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[5-amino-3-[(2-methoxyphenyl)methyl]-7-(5-methylfuran-2-yl)-2H-triazolo[4,5-d]pyrimidin-1-yl]-N-[[3-[[5-amino-7-(5-methylfuran-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl]carbamate (CID 68891589) is tert-butyl N-[5-amino-3-[(2-methoxyphenyl)methyl]-7-(5-methylfuran-2-yl)-2H-triazolo[4,5-d]pyrimidin-1-yl]-N-[[3-[[5-amino-7-(5-methylfuran-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-amino-3-[(2-methoxyphenyl)methyl]-7-(5-methylfuran-2-yl)-2H-triazolo[4,5-d]pyrimidin-1-yl]-N-[[3-[[5-amino-7-(5-methylfuran-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[5-amino-3-[(2-methoxyphenyl)methyl]-7-(5-methylfuran-2-yl)-2H-triazolo[4,5-d]pyrimidin-1-yl]-N-[[3-[[5-amino-7-(5-methylfuran-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl]carbamate is COc1ccccc1CN1NN(N(Cc2cccc(Cn3nnc4c(-c5ccc(C)o5)nc(N)nc43)c2)C(=O)OC(C)(C)C)c2c(-c3ccc(C)o3)nc(N)nc21.
What is the InChIKey of tert-butyl N-[5-amino-3-[(2-methoxyphenyl)methyl]-7-(5-methylfuran-2-yl)-2H-triazolo[4,5-d]pyrimidin-1-yl]-N-[[3-[[5-amino-7-(5-methylfuran-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl]carbamate?
The InChIKey is ILHKUGSTDMUTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41N13O5/c1-22-14-16-28(55-22)30-32-34(44-36(40)42-30)49(47-46-32)19-24-10-9-11-25(18-24)20-51(38(53)57-39(3,4)5)52-33-31(29-17-15-23(2)56-29)43-37(41)45-35(33)50(48-52)21-26-12-7-8-13-27(26)54-6/h7-18,48H,19-21H2,1-6H3,(H2,40,42,44)(H2,41,43,45).
What are the key properties of tert-butyl N-[5-amino-3-[(2-methoxyphenyl)methyl]-7-(5-methylfuran-2-yl)-2H-triazolo[4,5-d]pyrimidin-1-yl]-N-[[3-[[5-amino-7-(5-methylfuran-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl]carbamate?
tert-butyl N-[5-amino-3-[(2-methoxyphenyl)methyl]-7-(5-methylfuran-2-yl)-2H-triazolo[4,5-d]pyrimidin-1-yl]-N-[[3-[[5-amino-7-(5-methylfuran-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl]carbamate has a molecular weight of 771.84 g/mol, XLogP of 5.97, 10 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-amino-3-[(2-methoxyphenyl)methyl]-7-(5-methylfuran-2-yl)-2H-triazolo[4,5-d]pyrimidin-1-yl]-N-[[3-[[5-amino-7-(5-methylfuran-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl]carbamate is sourced from PubChem (CID 68891589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).