methyl 3-amino-6-chloro-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyrazine-2-carboxylate

C16H24ClN5O4 — CID 10548162

IUPACmethyl 3-amino-6-chloro-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyrazine-2-carboxylate
SMILESCOC(=O)c1nc(Cl)c(NC2CCN(C(=O)OC(C)(C)C)CC2)nc1N
InChIInChI=1S/C16H24ClN5O4/c1-16(2,3)26-15(24)22-7-5-9(6-8-22)19-13-11(17)20-10(12(18)21-13)14(23)25-4/h9H,5-8H2,1-4H3,(H3,18,19,21)
InChIKeyLWCBKDNDBJPMDB-UHFFFAOYSA-N
MW385.85 g/mol
LogP2.31
Rot. Bonds3

About methyl 3-amino-6-chloro-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyrazine-2-carboxylate

methyl 3-amino-6-chloro-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyrazine-2-carboxylate (PubChem CID 10548162) has the molecular formula C16H24ClN5O4 and a molecular weight of 385.85 g/mol. Its IUPAC name is methyl 3-amino-6-chloro-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-6-chloro-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyrazine-2-carboxylate
PubChem CID10548162
Molecular FormulaC16H24ClN5O4
Molecular Weight385.85 g/mol
Exact Mass385.15
IUPAC Namemethyl 3-amino-6-chloro-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyrazine-2-carboxylate
SMILESCOC(=O)c1nc(Cl)c(NC2CCN(C(=O)OC(C)(C)C)CC2)nc1N
InChIInChI=1S/C16H24ClN5O4/c1-16(2,3)26-15(24)22-7-5-9(6-8-22)19-13-11(17)20-10(12(18)21-13)14(23)25-4/h9H,5-8H2,1-4H3,(H3,18,19,21)
InChIKeyLWCBKDNDBJPMDB-UHFFFAOYSA-N
XLogP2.31
TPSA119.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-6-chloro-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyrazine-2-carboxylate?
The IUPAC name of methyl 3-amino-6-chloro-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyrazine-2-carboxylate (CID 10548162) is methyl 3-amino-6-chloro-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 3-amino-6-chloro-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyrazine-2-carboxylate?
The canonical SMILES for methyl 3-amino-6-chloro-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyrazine-2-carboxylate is COC(=O)c1nc(Cl)c(NC2CCN(C(=O)OC(C)(C)C)CC2)nc1N.
What is the InChIKey of methyl 3-amino-6-chloro-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyrazine-2-carboxylate?
The InChIKey is LWCBKDNDBJPMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN5O4/c1-16(2,3)26-15(24)22-7-5-9(6-8-22)19-13-11(17)20-10(12(18)21-13)14(23)25-4/h9H,5-8H2,1-4H3,(H3,18,19,21).
What are the key properties of methyl 3-amino-6-chloro-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyrazine-2-carboxylate?
methyl 3-amino-6-chloro-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyrazine-2-carboxylate has a molecular weight of 385.85 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-6-chloro-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyrazine-2-carboxylate is sourced from PubChem (CID 10548162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).