[4-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl-tert-butylcarbamic acid

C21H23N7O3 — CID 68892444

IUPAC[4-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl-tert-butylcarbamic acid
SMILESCC(C)(C)N(Cc1ccc(Cn2nnc3c(-c4ccco4)nc(N)nc32)cc1)C(=O)O
InChIInChI=1S/C21H23N7O3/c1-21(2,3)27(20(29)30)11-13-6-8-14(9-7-13)12-28-18-17(25-26-28)16(23-19(22)24-18)15-5-4-10-31-15/h4-10H,11-12H2,1-3H3,(H,29,30)(H2,22,23,24)
InChIKeyAROOCMUTQHNWHV-UHFFFAOYSA-N
MW421.46 g/mol
LogP3.39
Rot. Bonds5

About [4-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl-tert-butylcarbamic acid

[4-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl-tert-butylcarbamic acid (PubChem CID 68892444) has the molecular formula C21H23N7O3 and a molecular weight of 421.46 g/mol. Its IUPAC name is [4-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl-tert-butylcarbamic acid.

Molecular Properties

Compound Name[4-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl-tert-butylcarbamic acid
PubChem CID68892444
Molecular FormulaC21H23N7O3
Molecular Weight421.46 g/mol
Exact Mass421.19
IUPAC Name[4-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl-tert-butylcarbamic acid
SMILESCC(C)(C)N(Cc1ccc(Cn2nnc3c(-c4ccco4)nc(N)nc32)cc1)C(=O)O
InChIInChI=1S/C21H23N7O3/c1-21(2,3)27(20(29)30)11-13-6-8-14(9-7-13)12-28-18-17(25-26-28)16(23-19(22)24-18)15-5-4-10-31-15/h4-10H,11-12H2,1-3H3,(H,29,30)(H2,22,23,24)
InChIKeyAROOCMUTQHNWHV-UHFFFAOYSA-N
XLogP3.39
TPSA136.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl-tert-butylcarbamic acid?
The IUPAC name of [4-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl-tert-butylcarbamic acid (CID 68892444) is [4-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl-tert-butylcarbamic acid.
What is the SMILES notation for [4-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl-tert-butylcarbamic acid?
The canonical SMILES for [4-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl-tert-butylcarbamic acid is CC(C)(C)N(Cc1ccc(Cn2nnc3c(-c4ccco4)nc(N)nc32)cc1)C(=O)O.
What is the InChIKey of [4-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl-tert-butylcarbamic acid?
The InChIKey is AROOCMUTQHNWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O3/c1-21(2,3)27(20(29)30)11-13-6-8-14(9-7-13)12-28-18-17(25-26-28)16(23-19(22)24-18)15-5-4-10-31-15/h4-10H,11-12H2,1-3H3,(H,29,30)(H2,22,23,24).
What are the key properties of [4-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl-tert-butylcarbamic acid?
[4-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl-tert-butylcarbamic acid has a molecular weight of 421.46 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl-tert-butylcarbamic acid is sourced from PubChem (CID 68892444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).