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

C20H25N7O3S — CID 42022518

IUPACethyl 4-amino-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)oc2nc(CSc3nnc(N4CCCC4)n3C3CC3)nc(N)c12
InChIInChI=1S/C20H25N7O3S/c1-3-29-18(28)14-11(2)30-17-15(14)16(21)22-13(23-17)10-31-20-25-24-19(26-8-4-5-9-26)27(20)12-6-7-12/h12H,3-10H2,1-2H3,(H2,21,22,23)
InChIKeyJFOTWIFMOQPULJ-UHFFFAOYSA-N
MW443.53 g/mol
LogP3.11
Rot. Bonds7

About 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

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 (PubChem CID 42022518) has the molecular formula C20H25N7O3S and a molecular weight of 443.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 4-amino-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate
PubChem CID42022518
Molecular FormulaC20H25N7O3S
Molecular Weight443.53 g/mol
Exact Mass443.17
IUPAC Nameethyl 4-amino-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)oc2nc(CSc3nnc(N4CCCC4)n3C3CC3)nc(N)c12
InChIInChI=1S/C20H25N7O3S/c1-3-29-18(28)14-11(2)30-17-15(14)16(21)22-13(23-17)10-31-20-25-24-19(26-8-4-5-9-26)27(20)12-6-7-12/h12H,3-10H2,1-2H3,(H2,21,22,23)
InChIKeyJFOTWIFMOQPULJ-UHFFFAOYSA-N
XLogP3.11
TPSA125.19 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.53
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Launch Full Analysis

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-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate
CID 55492939
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-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-2-[[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate
CID 41434290
ethyl 2,6-dimethyl-4-piperidin-1-ylfuro[2,3-d]pyrimidine-5-carboxylate
CID 20925009
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-6-methyl-2-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]furo[2,3-d]pyrimidine-5-carboxylate
CID 51174013
ethyl 4-amino-6-methyl-2-[[(3R)-3-(trifluoromethyl)piperidin-1-yl]methyl]furo[2,3-d]pyrimidine-5-carboxylate
CID 40954476
ethyl 4-amino-2-[[1-(3-chlorophenyl)imidazol-2-yl]sulfanylmethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate
CID 16601859
ethyl 4-amino-6-methyl-2-[(1-propylsulfonylpyrrolidine-2-carbonyl)oxymethyl]furo[2,3-d]pyrimidine-5-carboxylate
CID 55493709

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1c(C)oc2nc(CSc3nnc(N4CCCC4)n3C3CC3)nc(N)c12.
What is the InChIKey of 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?
The InChIKey is JFOTWIFMOQPULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O3S/c1-3-29-18(28)14-11(2)30-17-15(14)16(21)22-13(23-17)10-31-20-25-24-19(26-8-4-5-9-26)27(20)12-6-7-12/h12H,3-10H2,1-2H3,(H2,21,22,23).
What are the key properties of 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?
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 has a molecular weight of 443.53 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 42022518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).