methyl 6-[[5-cyano-6-[(3R)-pyrrolidin-3-yl]oxypyrazin-2-yl]amino]-4-methylsulfanylpyridine-3-carboxylate

C17H18N6O3S — CID 71457582

IUPACmethyl 6-[[5-cyano-6-[(3R)-pyrrolidin-3-yl]oxypyrazin-2-yl]amino]-4-methylsulfanylpyridine-3-carboxylate
SMILESCOC(=O)c1cnc(Nc2cnc(C#N)c(O[C@@H]3CCNC3)n2)cc1SC
InChIInChI=1S/C17H18N6O3S/c1-25-17(24)11-8-21-14(5-13(11)27-2)22-15-9-20-12(6-18)16(23-15)26-10-3-4-19-7-10/h5,8-10,19H,3-4,7H2,1-2H3,(H,21,22,23)/t10-/m1/s1
InChIKeyVRVXHSKCNQPCRZ-SNVBAGLBSA-N
MW386.44 g/mol
LogP1.74
Rot. Bonds6

About methyl 6-[[5-cyano-6-[(3R)-pyrrolidin-3-yl]oxypyrazin-2-yl]amino]-4-methylsulfanylpyridine-3-carboxylate

methyl 6-[[5-cyano-6-[(3R)-pyrrolidin-3-yl]oxypyrazin-2-yl]amino]-4-methylsulfanylpyridine-3-carboxylate (PubChem CID 71457582) has the molecular formula C17H18N6O3S and a molecular weight of 386.44 g/mol. Its IUPAC name is methyl 6-[[5-cyano-6-[(3R)-pyrrolidin-3-yl]oxypyrazin-2-yl]amino]-4-methylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[5-cyano-6-[(3R)-pyrrolidin-3-yl]oxypyrazin-2-yl]amino]-4-methylsulfanylpyridine-3-carboxylate
PubChem CID71457582
Molecular FormulaC17H18N6O3S
Molecular Weight386.44 g/mol
Exact Mass386.12
IUPAC Namemethyl 6-[[5-cyano-6-[(3R)-pyrrolidin-3-yl]oxypyrazin-2-yl]amino]-4-methylsulfanylpyridine-3-carboxylate
SMILESCOC(=O)c1cnc(Nc2cnc(C#N)c(O[C@@H]3CCNC3)n2)cc1SC
InChIInChI=1S/C17H18N6O3S/c1-25-17(24)11-8-21-14(5-13(11)27-2)22-15-9-20-12(6-18)16(23-15)26-10-3-4-19-7-10/h5,8-10,19H,3-4,7H2,1-2H3,(H,21,22,23)/t10-/m1/s1
InChIKeyVRVXHSKCNQPCRZ-SNVBAGLBSA-N
XLogP1.74
TPSA122.05 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl 6-[[5-cyano-6-[(3R)-pyrrolidin-3-yl]oxypyrazin-2-yl]amino]-4-methylsulfanylpyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[5-cyano-6-[(3R)-pyrrolidin-3-yl]oxypyrazin-2-yl]amino]-4-methylsulfanylpyridine-3-carboxylate?
The IUPAC name of methyl 6-[[5-cyano-6-[(3R)-pyrrolidin-3-yl]oxypyrazin-2-yl]amino]-4-methylsulfanylpyridine-3-carboxylate (CID 71457582) is methyl 6-[[5-cyano-6-[(3R)-pyrrolidin-3-yl]oxypyrazin-2-yl]amino]-4-methylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[5-cyano-6-[(3R)-pyrrolidin-3-yl]oxypyrazin-2-yl]amino]-4-methylsulfanylpyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[5-cyano-6-[(3R)-pyrrolidin-3-yl]oxypyrazin-2-yl]amino]-4-methylsulfanylpyridine-3-carboxylate is COC(=O)c1cnc(Nc2cnc(C#N)c(O[C@@H]3CCNC3)n2)cc1SC.
What is the InChIKey of methyl 6-[[5-cyano-6-[(3R)-pyrrolidin-3-yl]oxypyrazin-2-yl]amino]-4-methylsulfanylpyridine-3-carboxylate?
The InChIKey is VRVXHSKCNQPCRZ-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H18N6O3S/c1-25-17(24)11-8-21-14(5-13(11)27-2)22-15-9-20-12(6-18)16(23-15)26-10-3-4-19-7-10/h5,8-10,19H,3-4,7H2,1-2H3,(H,21,22,23)/t10-/m1/s1.
What are the key properties of methyl 6-[[5-cyano-6-[(3R)-pyrrolidin-3-yl]oxypyrazin-2-yl]amino]-4-methylsulfanylpyridine-3-carboxylate?
methyl 6-[[5-cyano-6-[(3R)-pyrrolidin-3-yl]oxypyrazin-2-yl]amino]-4-methylsulfanylpyridine-3-carboxylate has a molecular weight of 386.44 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[5-cyano-6-[(3R)-pyrrolidin-3-yl]oxypyrazin-2-yl]amino]-4-methylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 71457582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).