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

C20H23N5O2 — CID 159692284

IUPACmethyl 4-(cyclohexylmethylamino)-6-[(5-ethynylpyrazin-2-yl)amino]pyridine-3-carboxylate
SMILESC#Cc1cnc(Nc2cc(NCC3CCCCC3)c(C(=O)OC)cn2)cn1
InChIInChI=1S/C20H23N5O2/c1-3-15-11-23-19(13-21-15)25-18-9-17(16(12-24-18)20(26)27-2)22-10-14-7-5-4-6-8-14/h1,9,11-14H,4-8,10H2,2H3,(H2,22,23,24,25)
InChIKeyYPPBWFOBKANNBW-UHFFFAOYSA-N
MW365.44 g/mol
LogP3.38
Rot. Bonds6

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

methyl 4-(cyclohexylmethylamino)-6-[(5-ethynylpyrazin-2-yl)amino]pyridine-3-carboxylate (PubChem CID 159692284) has the molecular formula C20H23N5O2 and a molecular weight of 365.44 g/mol. Its IUPAC name is methyl 4-(cyclohexylmethylamino)-6-[(5-ethynylpyrazin-2-yl)amino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(cyclohexylmethylamino)-6-[(5-ethynylpyrazin-2-yl)amino]pyridine-3-carboxylate
PubChem CID159692284
Molecular FormulaC20H23N5O2
Molecular Weight365.44 g/mol
Exact Mass365.19
IUPAC Namemethyl 4-(cyclohexylmethylamino)-6-[(5-ethynylpyrazin-2-yl)amino]pyridine-3-carboxylate
SMILESC#Cc1cnc(Nc2cc(NCC3CCCCC3)c(C(=O)OC)cn2)cn1
InChIInChI=1S/C20H23N5O2/c1-3-15-11-23-19(13-21-15)25-18-9-17(16(12-24-18)20(26)27-2)22-10-14-7-5-4-6-8-14/h1,9,11-14H,4-8,10H2,2H3,(H2,22,23,24,25)
InChIKeyYPPBWFOBKANNBW-UHFFFAOYSA-N
XLogP3.38
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(cyclohexylmethylamino)-6-[(5-ethynylpyrazin-2-yl)amino]-N-(2-methoxyethyl)pyridine-3-carboxamide
CID 160598582
methyl 6-[(5-ethynylpyrazin-2-yl)amino]-4-[(1-fluorocyclohexyl)methylamino]pyridine-3-carboxylate
CID 160598581
methyl 6-[(5-cyanopyrazin-2-yl)amino]-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]pyridine-3-carboxylate
CID 59613326
methyl 6-[(5-cyanopyrazin-2-yl)amino]-4-[[(2S)-morpholin-2-yl]methylamino]pyridine-3-carboxylate
CID 86338719
5-[[5-(cyclohexylmethylamino)-6-methylpyridazin-3-yl]amino]pyrazine-2-carbonitrile
CID 167633129
6-[(5-cyanopyrazin-2-yl)amino]-N-(2-methoxyethyl)-4-(piperidin-4-ylmethylamino)pyridine-3-carboxamide
CID 59613342
2-N-(5-ethynylpyrazin-2-yl)-4-N-(piperidin-2-ylmethyl)pyridine-2,4,5-triamine
CID 88882255
2-N-(5-ethynylpyrazin-2-yl)-4-N-(piperidin-3-ylmethyl)-5-pyrrol-1-ylpyridine-2,4-diamine
CID 88882259
5-[[4-(cyclohexylmethylamino)-5-[4-(2-hydroxyethoxy)phenyl]-2-pyridinyl]amino]pyrazine-2-carbonitrile
CID 147488652
methyl 2-(cyclohexylmethylamino)benzoate
CID 43087805
N-[6-[(5-cyanopyrazin-2-yl)amino]-4-(piperidin-4-ylmethylamino)-3-pyridinyl]acetamide
CID 42610172
4-[6-[(5-cyanopyrazin-2-yl)amino]-4-(cyclohexylmethylamino)-3-pyridinyl]-N,N-dimethylbenzenesulfonamide
CID 159387139

Frequently Asked Questions

What is the IUPAC name of methyl 4-(cyclohexylmethylamino)-6-[(5-ethynylpyrazin-2-yl)amino]pyridine-3-carboxylate?
The IUPAC name of methyl 4-(cyclohexylmethylamino)-6-[(5-ethynylpyrazin-2-yl)amino]pyridine-3-carboxylate (CID 159692284) is methyl 4-(cyclohexylmethylamino)-6-[(5-ethynylpyrazin-2-yl)amino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 4-(cyclohexylmethylamino)-6-[(5-ethynylpyrazin-2-yl)amino]pyridine-3-carboxylate?
The canonical SMILES for methyl 4-(cyclohexylmethylamino)-6-[(5-ethynylpyrazin-2-yl)amino]pyridine-3-carboxylate is C#Cc1cnc(Nc2cc(NCC3CCCCC3)c(C(=O)OC)cn2)cn1.
What is the InChIKey of methyl 4-(cyclohexylmethylamino)-6-[(5-ethynylpyrazin-2-yl)amino]pyridine-3-carboxylate?
The InChIKey is YPPBWFOBKANNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2/c1-3-15-11-23-19(13-21-15)25-18-9-17(16(12-24-18)20(26)27-2)22-10-14-7-5-4-6-8-14/h1,9,11-14H,4-8,10H2,2H3,(H2,22,23,24,25).
What are the key properties of methyl 4-(cyclohexylmethylamino)-6-[(5-ethynylpyrazin-2-yl)amino]pyridine-3-carboxylate?
methyl 4-(cyclohexylmethylamino)-6-[(5-ethynylpyrazin-2-yl)amino]pyridine-3-carboxylate has a molecular weight of 365.44 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(cyclohexylmethylamino)-6-[(5-ethynylpyrazin-2-yl)amino]pyridine-3-carboxylate is sourced from PubChem (CID 159692284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).