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

C21H25N7O2 — CID 66746486

IUPACmethyl 6-[(5-cyanopyrazin-2-yl)amino]-4-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methylamino]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(Nc2cnc(C#N)cn2)cc1NCC1C[C@H]2CC[C@@H](C1)N2C
InChIInChI=1S/C21H25N7O2/c1-28-15-3-4-16(28)6-13(5-15)9-24-18-7-19(26-11-17(18)21(29)30-2)27-20-12-23-14(8-22)10-25-20/h7,10-13,15-16H,3-6,9H2,1-2H3,(H2,24,25,26,27)/t13?,15-,16+
InChIKeyLCQNQQKHTBVCCY-VHRNVKJDSA-N
MW407.48 g/mol
LogP2.56
Rot. Bonds6

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

methyl 6-[(5-cyanopyrazin-2-yl)amino]-4-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methylamino]pyridine-3-carboxylate (PubChem CID 66746486) has the molecular formula C21H25N7O2 and a molecular weight of 407.48 g/mol. Its IUPAC name is methyl 6-[(5-cyanopyrazin-2-yl)amino]-4-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methylamino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(5-cyanopyrazin-2-yl)amino]-4-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methylamino]pyridine-3-carboxylate
PubChem CID66746486
Molecular FormulaC21H25N7O2
Molecular Weight407.48 g/mol
Exact Mass407.21
IUPAC Namemethyl 6-[(5-cyanopyrazin-2-yl)amino]-4-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methylamino]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(Nc2cnc(C#N)cn2)cc1NCC1C[C@H]2CC[C@@H](C1)N2C
InChIInChI=1S/C21H25N7O2/c1-28-15-3-4-16(28)6-13(5-15)9-24-18-7-19(26-11-17(18)21(29)30-2)27-20-12-23-14(8-22)10-25-20/h7,10-13,15-16H,3-6,9H2,1-2H3,(H2,24,25,26,27)/t13?,15-,16+
InChIKeyLCQNQQKHTBVCCY-VHRNVKJDSA-N
XLogP2.56
TPSA116.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

methyl 4-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-[(5-cyanopyrazin-2-yl)amino]pyridine-3-carboxylate
CID 59613408
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
Methyl 6-((5-cyanopyrazin-2-yl)amino)-4-((piperidin-4-ylmethyl)amino)nicotinate
CID 42610232
Methyl 6-((5-cyanopyrazin-2-yl)amino)-4-((1-methylpiperidin-4-yl)amino)nicotinate
CID 42610235
Methyl 6-[(5-cyanopyrazin-2-yl)amino]-4-(2-piperidin-4-ylethylamino)pyridine-3-carboxylate
CID 42610237
Methyl 6-[(5-cyanopyrazin-2-yl)amino]-4-[(1-methylpiperidin-4-yl)methylamino]pyridine-3-carboxylate
CID 59613404
Methyl 6-((5-cyanopyrazin-2-yl)amino)-4-((morpholin-2-ylmethyl)amino)nicotinate
CID 59613490
methyl 6-[[5-cyano-6-[(3R)-pyrrolidin-3-yl]oxypyrazin-2-yl]amino]-4-(dimethylamino)pyridine-3-carboxylate
CID 71461217
Methyl 6-[(5-cyanopyrazin-2-yl)amino]-4-(piperidin-3-ylmethylamino)pyridine-3-carboxylate
CID 162676943
methyl 5-(2-amino-4-piperazin-1-yl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-9-yl)pyridine-3-carboxylate
CID 44466877
Methyl 5-amino-2-[4-(cyclohexylamino)piperidin-1-yl]pyridine-3-carboxylate
CID 73295354
Methyl 6-[(5-Cyanopyrazin-2-Yl)amino]-4-[[(2~{r})-Morpholin-2-Yl]methylamino]pyridine-3-Carboxylate
CID 86338721

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(5-cyanopyrazin-2-yl)amino]-4-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methylamino]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[(5-cyanopyrazin-2-yl)amino]-4-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methylamino]pyridine-3-carboxylate (CID 66746486) is methyl 6-[(5-cyanopyrazin-2-yl)amino]-4-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methylamino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[(5-cyanopyrazin-2-yl)amino]-4-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methylamino]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[(5-cyanopyrazin-2-yl)amino]-4-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methylamino]pyridine-3-carboxylate is COC(=O)c1cnc(Nc2cnc(C#N)cn2)cc1NCC1C[C@H]2CC[C@@H](C1)N2C.
What is the InChIKey of methyl 6-[(5-cyanopyrazin-2-yl)amino]-4-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methylamino]pyridine-3-carboxylate?
The InChIKey is LCQNQQKHTBVCCY-VHRNVKJDSA-N. The full InChI is InChI=1S/C21H25N7O2/c1-28-15-3-4-16(28)6-13(5-15)9-24-18-7-19(26-11-17(18)21(29)30-2)27-20-12-23-14(8-22)10-25-20/h7,10-13,15-16H,3-6,9H2,1-2H3,(H2,24,25,26,27)/t13?,15-,16+.
What are the key properties of methyl 6-[(5-cyanopyrazin-2-yl)amino]-4-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methylamino]pyridine-3-carboxylate?
methyl 6-[(5-cyanopyrazin-2-yl)amino]-4-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methylamino]pyridine-3-carboxylate has a molecular weight of 407.48 g/mol, XLogP of 2.56, 6 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-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methylamino]pyridine-3-carboxylate is sourced from PubChem (CID 66746486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).