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

C19H21N7O2 — CID 59613408

IUPACmethyl 4-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-[(5-cyanopyrazin-2-yl)amino]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(Nc2cnc(C#N)cn2)cc1NC1C[C@H]2CC[C@@H](C1)N2
InChIInChI=1S/C19H21N7O2/c1-28-19(27)15-9-23-17(26-18-10-21-14(7-20)8-22-18)6-16(15)25-13-4-11-2-3-12(5-13)24-11/h6,8-13,24H,2-5H2,1H3,(H2,22,23,25,26)/t11-,12+,13?
InChIKeyBBSDBCCFBLCBIV-FUNVUKJBSA-N
MW379.42 g/mol
LogP1.97
Rot. Bonds5

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

methyl 4-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-[(5-cyanopyrazin-2-yl)amino]pyridine-3-carboxylate (PubChem CID 59613408) has the molecular formula C19H21N7O2 and a molecular weight of 379.42 g/mol. Its IUPAC name is methyl 4-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-[(5-cyanopyrazin-2-yl)amino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-[(5-cyanopyrazin-2-yl)amino]pyridine-3-carboxylate
PubChem CID59613408
Molecular FormulaC19H21N7O2
Molecular Weight379.42 g/mol
Exact Mass379.18
IUPAC Namemethyl 4-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-[(5-cyanopyrazin-2-yl)amino]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(Nc2cnc(C#N)cn2)cc1NC1C[C@H]2CC[C@@H](C1)N2
InChIInChI=1S/C19H21N7O2/c1-28-19(27)15-9-23-17(26-18-10-21-14(7-20)8-22-18)6-16(15)25-13-4-11-2-3-12(5-13)24-11/h6,8-13,24H,2-5H2,1H3,(H2,22,23,25,26)/t11-,12+,13?
InChIKeyBBSDBCCFBLCBIV-FUNVUKJBSA-N
XLogP1.97
TPSA124.85 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-[(5-cyanopyrazin-2-yl)amino]pyridine-3-carboxylate?
The IUPAC name of methyl 4-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-[(5-cyanopyrazin-2-yl)amino]pyridine-3-carboxylate (CID 59613408) is methyl 4-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-[(5-cyanopyrazin-2-yl)amino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 4-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-[(5-cyanopyrazin-2-yl)amino]pyridine-3-carboxylate?
The canonical SMILES for methyl 4-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-[(5-cyanopyrazin-2-yl)amino]pyridine-3-carboxylate is COC(=O)c1cnc(Nc2cnc(C#N)cn2)cc1NC1C[C@H]2CC[C@@H](C1)N2.
What is the InChIKey of methyl 4-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-[(5-cyanopyrazin-2-yl)amino]pyridine-3-carboxylate?
The InChIKey is BBSDBCCFBLCBIV-FUNVUKJBSA-N. The full InChI is InChI=1S/C19H21N7O2/c1-28-19(27)15-9-23-17(26-18-10-21-14(7-20)8-22-18)6-16(15)25-13-4-11-2-3-12(5-13)24-11/h6,8-13,24H,2-5H2,1H3,(H2,22,23,25,26)/t11-,12+,13?.
What are the key properties of methyl 4-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-[(5-cyanopyrazin-2-yl)amino]pyridine-3-carboxylate?
methyl 4-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-[(5-cyanopyrazin-2-yl)amino]pyridine-3-carboxylate has a molecular weight of 379.42 g/mol, XLogP of 1.97, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-[(5-cyanopyrazin-2-yl)amino]pyridine-3-carboxylate is sourced from PubChem (CID 59613408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).