methyl 4-cyano-2-(1-ethylpyrazol-4-yl)-6-[[2-(methylamino)cyclohexyl]amino]pyridine-3-carboxylate

C20H26N6O2 — CID 155149661

IUPACmethyl 4-cyano-2-(1-ethylpyrazol-4-yl)-6-[[2-(methylamino)cyclohexyl]amino]pyridine-3-carboxylate
SMILESCCn1cc(-c2nc(NC3CCCCC3NC)cc(C#N)c2C(=O)OC)cn1
InChIInChI=1S/C20H26N6O2/c1-4-26-12-14(11-23-26)19-18(20(27)28-3)13(10-21)9-17(25-19)24-16-8-6-5-7-15(16)22-2/h9,11-12,15-16,22H,4-8H2,1-3H3,(H,24,25)
InChIKeyFQVGQRGIKBFWAE-UHFFFAOYSA-N
MW382.47 g/mol
LogP2.57
Rot. Bonds6

About methyl 4-cyano-2-(1-ethylpyrazol-4-yl)-6-[[2-(methylamino)cyclohexyl]amino]pyridine-3-carboxylate

methyl 4-cyano-2-(1-ethylpyrazol-4-yl)-6-[[2-(methylamino)cyclohexyl]amino]pyridine-3-carboxylate (PubChem CID 155149661) has the molecular formula C20H26N6O2 and a molecular weight of 382.47 g/mol. Its IUPAC name is methyl 4-cyano-2-(1-ethylpyrazol-4-yl)-6-[[2-(methylamino)cyclohexyl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-cyano-2-(1-ethylpyrazol-4-yl)-6-[[2-(methylamino)cyclohexyl]amino]pyridine-3-carboxylate
PubChem CID155149661
Molecular FormulaC20H26N6O2
Molecular Weight382.47 g/mol
Exact Mass382.21
IUPAC Namemethyl 4-cyano-2-(1-ethylpyrazol-4-yl)-6-[[2-(methylamino)cyclohexyl]amino]pyridine-3-carboxylate
SMILESCCn1cc(-c2nc(NC3CCCCC3NC)cc(C#N)c2C(=O)OC)cn1
InChIInChI=1S/C20H26N6O2/c1-4-26-12-14(11-23-26)19-18(20(27)28-3)13(10-21)9-17(25-19)24-16-8-6-5-7-15(16)22-2/h9,11-12,15-16,22H,4-8H2,1-3H3,(H,24,25)
InChIKeyFQVGQRGIKBFWAE-UHFFFAOYSA-N
XLogP2.57
TPSA104.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-cyano-2-(1-ethylpyrazol-4-yl)-6-[[2-(methylamino)cyclohexyl]amino]pyridine-3-carboxylate?
The IUPAC name of methyl 4-cyano-2-(1-ethylpyrazol-4-yl)-6-[[2-(methylamino)cyclohexyl]amino]pyridine-3-carboxylate (CID 155149661) is methyl 4-cyano-2-(1-ethylpyrazol-4-yl)-6-[[2-(methylamino)cyclohexyl]amino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 4-cyano-2-(1-ethylpyrazol-4-yl)-6-[[2-(methylamino)cyclohexyl]amino]pyridine-3-carboxylate?
The canonical SMILES for methyl 4-cyano-2-(1-ethylpyrazol-4-yl)-6-[[2-(methylamino)cyclohexyl]amino]pyridine-3-carboxylate is CCn1cc(-c2nc(NC3CCCCC3NC)cc(C#N)c2C(=O)OC)cn1.
What is the InChIKey of methyl 4-cyano-2-(1-ethylpyrazol-4-yl)-6-[[2-(methylamino)cyclohexyl]amino]pyridine-3-carboxylate?
The InChIKey is FQVGQRGIKBFWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O2/c1-4-26-12-14(11-23-26)19-18(20(27)28-3)13(10-21)9-17(25-19)24-16-8-6-5-7-15(16)22-2/h9,11-12,15-16,22H,4-8H2,1-3H3,(H,24,25).
What are the key properties of methyl 4-cyano-2-(1-ethylpyrazol-4-yl)-6-[[2-(methylamino)cyclohexyl]amino]pyridine-3-carboxylate?
methyl 4-cyano-2-(1-ethylpyrazol-4-yl)-6-[[2-(methylamino)cyclohexyl]amino]pyridine-3-carboxylate has a molecular weight of 382.47 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyano-2-(1-ethylpyrazol-4-yl)-6-[[2-(methylamino)cyclohexyl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 155149661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).