ethyl 4-amino-2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate

C18H21N9O3S — CID 55492939

IUPACethyl 4-amino-2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)oc2nc(CSc3nnc(-n4nc(C)cc4C)n3N)nc(N)c12
InChIInChI=1S/C18H21N9O3S/c1-5-29-16(28)12-10(4)30-15-13(12)14(19)21-11(22-15)7-31-18-24-23-17(26(18)20)27-9(3)6-8(2)25-27/h6H,5,7,20H2,1-4H3,(H2,19,21,22)
InChIKeyPALTXROEUBEOCV-UHFFFAOYSA-N
MW443.49 g/mol
LogP1.69
Rot. Bonds6

About ethyl 4-amino-2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate

ethyl 4-amino-2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate (PubChem CID 55492939) has the molecular formula C18H21N9O3S and a molecular weight of 443.49 g/mol. Its IUPAC name is ethyl 4-amino-2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate
PubChem CID55492939
Molecular FormulaC18H21N9O3S
Molecular Weight443.49 g/mol
Exact Mass443.15
IUPAC Nameethyl 4-amino-2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)oc2nc(CSc3nnc(-n4nc(C)cc4C)n3N)nc(N)c12
InChIInChI=1S/C18H21N9O3S/c1-5-29-16(28)12-10(4)30-15-13(12)14(19)21-11(22-15)7-31-18-24-23-17(26(18)20)27-9(3)6-8(2)25-27/h6H,5,7,20H2,1-4H3,(H2,19,21,22)
InChIKeyPALTXROEUBEOCV-UHFFFAOYSA-N
XLogP1.69
TPSA165.79 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.49
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze ethyl 4-amino-2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 4-amino-2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate
CID 27096718
ethyl 4-amino-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate
CID 42022518
ethyl 4-amino-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate
CID 46805243
ethyl 4-amino-6-methyl-2-(quinolin-2-ylsulfanylmethyl)furo[2,3-d]pyrimidine-5-carboxylate
CID 40658830
ethyl 4-amino-2-[(2,5-dichlorophenyl)sulfanylmethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate
CID 46675464
ethyl 4-amino-2-[[1-(3-chlorophenyl)imidazol-2-yl]sulfanylmethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate
CID 16601859
ethyl 3-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate
CID 8628628
ethyl 4-amino-2-[[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate
CID 41434290
ethyl 4-amino-6-methyl-2-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]furo[2,3-d]pyrimidine-5-carboxylate
CID 51174013
ethyl 4-amino-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate
CID 46805833
ethyl 4-amino-6-methyl-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]furo[2,3-d]pyrimidine-5-carboxylate
CID 16607575
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-ethylacetamide
CID 51237138

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate (CID 55492939) is ethyl 4-amino-2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate is CCOC(=O)c1c(C)oc2nc(CSc3nnc(-n4nc(C)cc4C)n3N)nc(N)c12.
What is the InChIKey of ethyl 4-amino-2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is PALTXROEUBEOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N9O3S/c1-5-29-16(28)12-10(4)30-15-13(12)14(19)21-11(22-15)7-31-18-24-23-17(26(18)20)27-9(3)6-8(2)25-27/h6H,5,7,20H2,1-4H3,(H2,19,21,22).
What are the key properties of ethyl 4-amino-2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate?
ethyl 4-amino-2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 443.49 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 55492939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).