tert-butyl N-[5-amino-3-[(2,6-difluoro-4-methoxyphenyl)methyl]-7-(furan-2-yl)-2H-triazolo[4,5-d]pyrimidin-1-yl]-N-[[2-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl]carbamate

C37H35F2N13O5 — CID 68891437

IUPACtert-butyl N-[5-amino-3-[(2,6-difluoro-4-methoxyphenyl)methyl]-7-(furan-2-yl)-2H-triazolo[4,5-d]pyrimidin-1-yl]-N-[[2-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl]carbamate
SMILESCOc1cc(F)c(CN2NN(N(Cc3ccccc3Cn3nnc4c(-c5ccco5)nc(N)nc43)C(=O)OC(C)(C)C)c3c(-c4ccco4)nc(N)nc32)c(F)c1
InChIInChI=1S/C37H35F2N13O5/c1-37(2,3)57-36(53)51(18-21-10-6-5-9-20(21)17-49-32-30(46-47-49)28(42-34(40)44-32)26-11-7-13-55-26)52-31-29(27-12-8-14-56-27)43-35(41)45-33(31)50(48-52)19-23-24(38)15-22(54-4)16-25(23)39/h5-16,48H,17-19H2,1-4H3,(H2,40,42,44)(H2,41,43,45)
InChIKeyCLDZLLNPLIDOHN-UHFFFAOYSA-N
MW779.77 g/mol
LogP5.63
Rot. Bonds10

About tert-butyl N-[5-amino-3-[(2,6-difluoro-4-methoxyphenyl)methyl]-7-(furan-2-yl)-2H-triazolo[4,5-d]pyrimidin-1-yl]-N-[[2-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl]carbamate

tert-butyl N-[5-amino-3-[(2,6-difluoro-4-methoxyphenyl)methyl]-7-(furan-2-yl)-2H-triazolo[4,5-d]pyrimidin-1-yl]-N-[[2-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl]carbamate (PubChem CID 68891437) has the molecular formula C37H35F2N13O5 and a molecular weight of 779.77 g/mol. Its IUPAC name is tert-butyl N-[5-amino-3-[(2,6-difluoro-4-methoxyphenyl)methyl]-7-(furan-2-yl)-2H-triazolo[4,5-d]pyrimidin-1-yl]-N-[[2-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-amino-3-[(2,6-difluoro-4-methoxyphenyl)methyl]-7-(furan-2-yl)-2H-triazolo[4,5-d]pyrimidin-1-yl]-N-[[2-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl]carbamate
PubChem CID68891437
Molecular FormulaC37H35F2N13O5
Molecular Weight779.77 g/mol
Exact Mass779.29
IUPAC Nametert-butyl N-[5-amino-3-[(2,6-difluoro-4-methoxyphenyl)methyl]-7-(furan-2-yl)-2H-triazolo[4,5-d]pyrimidin-1-yl]-N-[[2-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl]carbamate
SMILESCOc1cc(F)c(CN2NN(N(Cc3ccccc3Cn3nnc4c(-c5ccco5)nc(N)nc43)C(=O)OC(C)(C)C)c3c(-c4ccco4)nc(N)nc32)c(F)c1
InChIInChI=1S/C37H35F2N13O5/c1-37(2,3)57-36(53)51(18-21-10-6-5-9-20(21)17-49-32-30(46-47-49)28(42-34(40)44-32)26-11-7-13-55-26)52-31-29(27-12-8-14-56-27)43-35(41)45-33(31)50(48-52)19-23-24(38)15-22(54-4)16-25(23)39/h5-16,48H,17-19H2,1-4H3,(H2,40,42,44)(H2,41,43,45)
InChIKeyCLDZLLNPLIDOHN-UHFFFAOYSA-N
XLogP5.63
TPSA217.87 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500779.77
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Analyze tert-butyl N-[5-amino-3-[(2,6-difluoro-4-methoxyphenyl)methyl]-7-(furan-2-yl)-2H-triazolo[4,5-d]pyrimidin-1-yl]-N-[[2-[[5-amino-7-(furan-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-[(2,6-difluoro-4-methoxyphenyl)methyl]-7-(furan-2-yl)-2H-triazolo[4,5-d]pyrimidin-1-yl]-N-[[2-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[5-amino-3-[(2,6-difluoro-4-methoxyphenyl)methyl]-7-(furan-2-yl)-2H-triazolo[4,5-d]pyrimidin-1-yl]-N-[[2-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl]carbamate (CID 68891437) is tert-butyl N-[5-amino-3-[(2,6-difluoro-4-methoxyphenyl)methyl]-7-(furan-2-yl)-2H-triazolo[4,5-d]pyrimidin-1-yl]-N-[[2-[[5-amino-7-(furan-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-[(2,6-difluoro-4-methoxyphenyl)methyl]-7-(furan-2-yl)-2H-triazolo[4,5-d]pyrimidin-1-yl]-N-[[2-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[5-amino-3-[(2,6-difluoro-4-methoxyphenyl)methyl]-7-(furan-2-yl)-2H-triazolo[4,5-d]pyrimidin-1-yl]-N-[[2-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl]carbamate is COc1cc(F)c(CN2NN(N(Cc3ccccc3Cn3nnc4c(-c5ccco5)nc(N)nc43)C(=O)OC(C)(C)C)c3c(-c4ccco4)nc(N)nc32)c(F)c1.
What is the InChIKey of tert-butyl N-[5-amino-3-[(2,6-difluoro-4-methoxyphenyl)methyl]-7-(furan-2-yl)-2H-triazolo[4,5-d]pyrimidin-1-yl]-N-[[2-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl]carbamate?
The InChIKey is CLDZLLNPLIDOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35F2N13O5/c1-37(2,3)57-36(53)51(18-21-10-6-5-9-20(21)17-49-32-30(46-47-49)28(42-34(40)44-32)26-11-7-13-55-26)52-31-29(27-12-8-14-56-27)43-35(41)45-33(31)50(48-52)19-23-24(38)15-22(54-4)16-25(23)39/h5-16,48H,17-19H2,1-4H3,(H2,40,42,44)(H2,41,43,45).
What are the key properties of tert-butyl N-[5-amino-3-[(2,6-difluoro-4-methoxyphenyl)methyl]-7-(furan-2-yl)-2H-triazolo[4,5-d]pyrimidin-1-yl]-N-[[2-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl]carbamate?
tert-butyl N-[5-amino-3-[(2,6-difluoro-4-methoxyphenyl)methyl]-7-(furan-2-yl)-2H-triazolo[4,5-d]pyrimidin-1-yl]-N-[[2-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl]carbamate has a molecular weight of 779.77 g/mol, XLogP of 5.63, 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-[(2,6-difluoro-4-methoxyphenyl)methyl]-7-(furan-2-yl)-2H-triazolo[4,5-d]pyrimidin-1-yl]-N-[[2-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl]carbamate is sourced from PubChem (CID 68891437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).