ethyl 3-[4-[[3-(2,3-dihydro-1H-inden-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]prop-2-enoate

C24H22N6O2 — CID 69073118

IUPACethyl 3-[4-[[3-(2,3-dihydro-1H-inden-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(Nc2ncc3nnn(-c4ccc5c(c4)CCC5)c3n2)cc1
InChIInChI=1S/C24H22N6O2/c1-2-32-22(31)13-8-16-6-10-19(11-7-16)26-24-25-15-21-23(27-24)30(29-28-21)20-12-9-17-4-3-5-18(17)14-20/h6-15H,2-5H2,1H3,(H,25,26,27)
InChIKeyXFHKKZOVAJNXIC-UHFFFAOYSA-N
MW426.48 g/mol
LogP4.02
Rot. Bonds6

About ethyl 3-[4-[[3-(2,3-dihydro-1H-inden-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]prop-2-enoate

ethyl 3-[4-[[3-(2,3-dihydro-1H-inden-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]prop-2-enoate (PubChem CID 69073118) has the molecular formula C24H22N6O2 and a molecular weight of 426.48 g/mol. Its IUPAC name is ethyl 3-[4-[[3-(2,3-dihydro-1H-inden-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[4-[[3-(2,3-dihydro-1H-inden-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]prop-2-enoate
PubChem CID69073118
Molecular FormulaC24H22N6O2
Molecular Weight426.48 g/mol
Exact Mass426.18
IUPAC Nameethyl 3-[4-[[3-(2,3-dihydro-1H-inden-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(Nc2ncc3nnn(-c4ccc5c(c4)CCC5)c3n2)cc1
InChIInChI=1S/C24H22N6O2/c1-2-32-22(31)13-8-16-6-10-19(11-7-16)26-24-25-15-21-23(27-24)30(29-28-21)20-12-9-17-4-3-5-18(17)14-20/h6-15H,2-5H2,1H3,(H,25,26,27)
InChIKeyXFHKKZOVAJNXIC-UHFFFAOYSA-N
XLogP4.02
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[[3-(2,3-dihydro-1H-inden-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]prop-2-enoate?
The IUPAC name of ethyl 3-[4-[[3-(2,3-dihydro-1H-inden-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]prop-2-enoate (CID 69073118) is ethyl 3-[4-[[3-(2,3-dihydro-1H-inden-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[4-[[3-(2,3-dihydro-1H-inden-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[4-[[3-(2,3-dihydro-1H-inden-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]prop-2-enoate is CCOC(=O)C=Cc1ccc(Nc2ncc3nnn(-c4ccc5c(c4)CCC5)c3n2)cc1.
What is the InChIKey of ethyl 3-[4-[[3-(2,3-dihydro-1H-inden-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]prop-2-enoate?
The InChIKey is XFHKKZOVAJNXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O2/c1-2-32-22(31)13-8-16-6-10-19(11-7-16)26-24-25-15-21-23(27-24)30(29-28-21)20-12-9-17-4-3-5-18(17)14-20/h6-15H,2-5H2,1H3,(H,25,26,27).
What are the key properties of ethyl 3-[4-[[3-(2,3-dihydro-1H-inden-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]prop-2-enoate?
ethyl 3-[4-[[3-(2,3-dihydro-1H-inden-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]prop-2-enoate has a molecular weight of 426.48 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[[3-(2,3-dihydro-1H-inden-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 69073118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).