methyl 6-[(5-cyanopyrazin-2-yl)amino]-4-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridine-3-carboxylate

C20H23N7O2 — CID 59613504

IUPACmethyl 6-[(5-cyanopyrazin-2-yl)amino]-4-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(Nc2cnc(C#N)cn2)cc1NC1C[C@H]2CC[C@@H](C1)N2C
InChIInChI=1S/C20H23N7O2/c1-27-14-3-4-15(27)6-12(5-14)25-17-7-18(24-10-16(17)20(28)29-2)26-19-11-22-13(8-21)9-23-19/h7,9-12,14-15H,3-6H2,1-2H3,(H2,23,24,25,26)/t12?,14-,15+
InChIKeyHUAGSKZSJRBBRA-LQDVMPOASA-N
MW393.45 g/mol
LogP2.31
Rot. Bonds5

About methyl 6-[(5-cyanopyrazin-2-yl)amino]-4-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridine-3-carboxylate

methyl 6-[(5-cyanopyrazin-2-yl)amino]-4-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridine-3-carboxylate (PubChem CID 59613504) has the molecular formula C20H23N7O2 and a molecular weight of 393.45 g/mol. Its IUPAC name is methyl 6-[(5-cyanopyrazin-2-yl)amino]-4-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(5-cyanopyrazin-2-yl)amino]-4-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridine-3-carboxylate
PubChem CID59613504
Molecular FormulaC20H23N7O2
Molecular Weight393.45 g/mol
Exact Mass393.19
IUPAC Namemethyl 6-[(5-cyanopyrazin-2-yl)amino]-4-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(Nc2cnc(C#N)cn2)cc1NC1C[C@H]2CC[C@@H](C1)N2C
InChIInChI=1S/C20H23N7O2/c1-27-14-3-4-15(27)6-12(5-14)25-17-7-18(24-10-16(17)20(28)29-2)26-19-11-22-13(8-21)9-23-19/h7,9-12,14-15H,3-6H2,1-2H3,(H2,23,24,25,26)/t12?,14-,15+
InChIKeyHUAGSKZSJRBBRA-LQDVMPOASA-N
XLogP2.31
TPSA116.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 6-[(5-cyanopyrazin-2-yl)amino]-4-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(5-cyanopyrazin-2-yl)amino]-4-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[(5-cyanopyrazin-2-yl)amino]-4-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridine-3-carboxylate (CID 59613504) is methyl 6-[(5-cyanopyrazin-2-yl)amino]-4-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[(5-cyanopyrazin-2-yl)amino]-4-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[(5-cyanopyrazin-2-yl)amino]-4-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridine-3-carboxylate is COC(=O)c1cnc(Nc2cnc(C#N)cn2)cc1NC1C[C@H]2CC[C@@H](C1)N2C.
What is the InChIKey of methyl 6-[(5-cyanopyrazin-2-yl)amino]-4-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridine-3-carboxylate?
The InChIKey is HUAGSKZSJRBBRA-LQDVMPOASA-N. The full InChI is InChI=1S/C20H23N7O2/c1-27-14-3-4-15(27)6-12(5-14)25-17-7-18(24-10-16(17)20(28)29-2)26-19-11-22-13(8-21)9-23-19/h7,9-12,14-15H,3-6H2,1-2H3,(H2,23,24,25,26)/t12?,14-,15+.
What are the key properties of methyl 6-[(5-cyanopyrazin-2-yl)amino]-4-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridine-3-carboxylate?
methyl 6-[(5-cyanopyrazin-2-yl)amino]-4-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridine-3-carboxylate has a molecular weight of 393.45 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(5-cyanopyrazin-2-yl)amino]-4-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 59613504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).