methyl 6-[(5-ethynylpyrazin-2-yl)amino]-4-[(1-fluorocyclohexyl)methylamino]pyridine-3-carboxylate

C20H22FN5O2 — CID 160598581

IUPACmethyl 6-[(5-ethynylpyrazin-2-yl)amino]-4-[(1-fluorocyclohexyl)methylamino]pyridine-3-carboxylate
SMILESC#Cc1cnc(Nc2cc(NCC3(F)CCCCC3)c(C(=O)OC)cn2)cn1
InChIInChI=1S/C20H22FN5O2/c1-3-14-10-23-18(12-22-14)26-17-9-16(15(11-24-17)19(27)28-2)25-13-20(21)7-5-4-6-8-20/h1,9-12H,4-8,13H2,2H3,(H2,23,24,25,26)
InChIKeyFFCMAOPIJUMQCC-UHFFFAOYSA-N
MW383.43 g/mol
LogP3.47
Rot. Bonds6

About methyl 6-[(5-ethynylpyrazin-2-yl)amino]-4-[(1-fluorocyclohexyl)methylamino]pyridine-3-carboxylate

methyl 6-[(5-ethynylpyrazin-2-yl)amino]-4-[(1-fluorocyclohexyl)methylamino]pyridine-3-carboxylate (PubChem CID 160598581) has the molecular formula C20H22FN5O2 and a molecular weight of 383.43 g/mol. Its IUPAC name is methyl 6-[(5-ethynylpyrazin-2-yl)amino]-4-[(1-fluorocyclohexyl)methylamino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(5-ethynylpyrazin-2-yl)amino]-4-[(1-fluorocyclohexyl)methylamino]pyridine-3-carboxylate
PubChem CID160598581
Molecular FormulaC20H22FN5O2
Molecular Weight383.43 g/mol
Exact Mass383.18
IUPAC Namemethyl 6-[(5-ethynylpyrazin-2-yl)amino]-4-[(1-fluorocyclohexyl)methylamino]pyridine-3-carboxylate
SMILESC#Cc1cnc(Nc2cc(NCC3(F)CCCCC3)c(C(=O)OC)cn2)cn1
InChIInChI=1S/C20H22FN5O2/c1-3-14-10-23-18(12-22-14)26-17-9-16(15(11-24-17)19(27)28-2)25-13-20(21)7-5-4-6-8-20/h1,9-12H,4-8,13H2,2H3,(H2,23,24,25,26)
InChIKeyFFCMAOPIJUMQCC-UHFFFAOYSA-N
XLogP3.47
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(5-ethynylpyrazin-2-yl)amino]-4-[(1-fluorocyclohexyl)methylamino]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[(5-ethynylpyrazin-2-yl)amino]-4-[(1-fluorocyclohexyl)methylamino]pyridine-3-carboxylate (CID 160598581) is methyl 6-[(5-ethynylpyrazin-2-yl)amino]-4-[(1-fluorocyclohexyl)methylamino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[(5-ethynylpyrazin-2-yl)amino]-4-[(1-fluorocyclohexyl)methylamino]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[(5-ethynylpyrazin-2-yl)amino]-4-[(1-fluorocyclohexyl)methylamino]pyridine-3-carboxylate is C#Cc1cnc(Nc2cc(NCC3(F)CCCCC3)c(C(=O)OC)cn2)cn1.
What is the InChIKey of methyl 6-[(5-ethynylpyrazin-2-yl)amino]-4-[(1-fluorocyclohexyl)methylamino]pyridine-3-carboxylate?
The InChIKey is FFCMAOPIJUMQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O2/c1-3-14-10-23-18(12-22-14)26-17-9-16(15(11-24-17)19(27)28-2)25-13-20(21)7-5-4-6-8-20/h1,9-12H,4-8,13H2,2H3,(H2,23,24,25,26).
What are the key properties of methyl 6-[(5-ethynylpyrazin-2-yl)amino]-4-[(1-fluorocyclohexyl)methylamino]pyridine-3-carboxylate?
methyl 6-[(5-ethynylpyrazin-2-yl)amino]-4-[(1-fluorocyclohexyl)methylamino]pyridine-3-carboxylate has a molecular weight of 383.43 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(5-ethynylpyrazin-2-yl)amino]-4-[(1-fluorocyclohexyl)methylamino]pyridine-3-carboxylate is sourced from PubChem (CID 160598581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).