ethyl 2-[[6-(methylamino)-2-[3-(1-methyl-1,2,4-triazol-3-yl)anilino]purine-9-carbonyl]amino]acetate

C20H22N10O3 — CID 177165606

IUPACethyl 2-[[6-(methylamino)-2-[3-(1-methyl-1,2,4-triazol-3-yl)anilino]purine-9-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)n1cnc2c(NC)nc(Nc3cccc(-c4ncn(C)n4)c3)nc21
InChIInChI=1S/C20H22N10O3/c1-4-33-14(31)9-22-20(32)30-11-23-15-17(21-2)26-19(27-18(15)30)25-13-7-5-6-12(8-13)16-24-10-29(3)28-16/h5-8,10-11H,4,9H2,1-3H3,(H,22,32)(H2,21,25,26,27)
InChIKeyTXSDBUZKHSASSW-UHFFFAOYSA-N
MW450.46 g/mol
LogP1.53
Rot. Bonds7

About ethyl 2-[[6-(methylamino)-2-[3-(1-methyl-1,2,4-triazol-3-yl)anilino]purine-9-carbonyl]amino]acetate

ethyl 2-[[6-(methylamino)-2-[3-(1-methyl-1,2,4-triazol-3-yl)anilino]purine-9-carbonyl]amino]acetate (PubChem CID 177165606) has the molecular formula C20H22N10O3 and a molecular weight of 450.46 g/mol. Its IUPAC name is ethyl 2-[[6-(methylamino)-2-[3-(1-methyl-1,2,4-triazol-3-yl)anilino]purine-9-carbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[6-(methylamino)-2-[3-(1-methyl-1,2,4-triazol-3-yl)anilino]purine-9-carbonyl]amino]acetate
PubChem CID177165606
Molecular FormulaC20H22N10O3
Molecular Weight450.46 g/mol
Exact Mass450.19
IUPAC Nameethyl 2-[[6-(methylamino)-2-[3-(1-methyl-1,2,4-triazol-3-yl)anilino]purine-9-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)n1cnc2c(NC)nc(Nc3cccc(-c4ncn(C)n4)c3)nc21
InChIInChI=1S/C20H22N10O3/c1-4-33-14(31)9-22-20(32)30-11-23-15-17(21-2)26-19(27-18(15)30)25-13-7-5-6-12(8-13)16-24-10-29(3)28-16/h5-8,10-11H,4,9H2,1-3H3,(H,22,32)(H2,21,25,26,27)
InChIKeyTXSDBUZKHSASSW-UHFFFAOYSA-N
XLogP1.53
TPSA153.77 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.46
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-(methylamino)-2-[3-(1-methyl-1,2,4-triazol-3-yl)anilino]purine-9-carbonyl]amino]acetate?
The IUPAC name of ethyl 2-[[6-(methylamino)-2-[3-(1-methyl-1,2,4-triazol-3-yl)anilino]purine-9-carbonyl]amino]acetate (CID 177165606) is ethyl 2-[[6-(methylamino)-2-[3-(1-methyl-1,2,4-triazol-3-yl)anilino]purine-9-carbonyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[6-(methylamino)-2-[3-(1-methyl-1,2,4-triazol-3-yl)anilino]purine-9-carbonyl]amino]acetate?
The canonical SMILES for ethyl 2-[[6-(methylamino)-2-[3-(1-methyl-1,2,4-triazol-3-yl)anilino]purine-9-carbonyl]amino]acetate is CCOC(=O)CNC(=O)n1cnc2c(NC)nc(Nc3cccc(-c4ncn(C)n4)c3)nc21.
What is the InChIKey of ethyl 2-[[6-(methylamino)-2-[3-(1-methyl-1,2,4-triazol-3-yl)anilino]purine-9-carbonyl]amino]acetate?
The InChIKey is TXSDBUZKHSASSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N10O3/c1-4-33-14(31)9-22-20(32)30-11-23-15-17(21-2)26-19(27-18(15)30)25-13-7-5-6-12(8-13)16-24-10-29(3)28-16/h5-8,10-11H,4,9H2,1-3H3,(H,22,32)(H2,21,25,26,27).
What are the key properties of ethyl 2-[[6-(methylamino)-2-[3-(1-methyl-1,2,4-triazol-3-yl)anilino]purine-9-carbonyl]amino]acetate?
ethyl 2-[[6-(methylamino)-2-[3-(1-methyl-1,2,4-triazol-3-yl)anilino]purine-9-carbonyl]amino]acetate has a molecular weight of 450.46 g/mol, XLogP of 1.53, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-(methylamino)-2-[3-(1-methyl-1,2,4-triazol-3-yl)anilino]purine-9-carbonyl]amino]acetate is sourced from PubChem (CID 177165606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).