6-[(1S,4R,5R)-2-azabicyclo[2.2.2]octan-5-yl]-N-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrido[3,2-d]pyrimidin-4-amine

C27H25FN8O — CID 166544071

IUPAC6-[(1S,4R,5R)-2-azabicyclo[2.2.2]octan-5-yl]-N-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrido[3,2-d]pyrimidin-4-amine
SMILESCc1c(Oc2ccn3ncnc3c2)ccc(Nc2ncnc3ccc([C@@H]4C[C@@H]5CC[C@H]4CN5)nc23)c1F
InChIInChI=1S/C27H25FN8O/c1-15-23(37-18-8-9-36-24(11-18)31-14-33-36)7-6-21(25(15)28)35-27-26-22(30-13-32-27)5-4-20(34-26)19-10-17-3-2-16(19)12-29-17/h4-9,11,13-14,16-17,19,29H,2-3,10,12H2,1H3,(H,30,32,35)/t16-,17-,19+/m0/s1
InChIKeyOULNSKBLUFLZAI-JENIJYKNSA-N
MW496.55 g/mol
LogP4.91
Rot. Bonds5

About 6-[(1S,4R,5R)-2-azabicyclo[2.2.2]octan-5-yl]-N-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrido[3,2-d]pyrimidin-4-amine

6-[(1S,4R,5R)-2-azabicyclo[2.2.2]octan-5-yl]-N-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrido[3,2-d]pyrimidin-4-amine (PubChem CID 166544071) has the molecular formula C27H25FN8O and a molecular weight of 496.55 g/mol. Its IUPAC name is 6-[(1S,4R,5R)-2-azabicyclo[2.2.2]octan-5-yl]-N-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrido[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-[(1S,4R,5R)-2-azabicyclo[2.2.2]octan-5-yl]-N-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrido[3,2-d]pyrimidin-4-amine
PubChem CID166544071
Molecular FormulaC27H25FN8O
Molecular Weight496.55 g/mol
Exact Mass496.21
IUPAC Name6-[(1S,4R,5R)-2-azabicyclo[2.2.2]octan-5-yl]-N-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrido[3,2-d]pyrimidin-4-amine
SMILESCc1c(Oc2ccn3ncnc3c2)ccc(Nc2ncnc3ccc([C@@H]4C[C@@H]5CC[C@H]4CN5)nc23)c1F
InChIInChI=1S/C27H25FN8O/c1-15-23(37-18-8-9-36-24(11-18)31-14-33-36)7-6-21(25(15)28)35-27-26-22(30-13-32-27)5-4-20(34-26)19-10-17-3-2-16(19)12-29-17/h4-9,11,13-14,16-17,19,29H,2-3,10,12H2,1H3,(H,30,32,35)/t16-,17-,19+/m0/s1
InChIKeyOULNSKBLUFLZAI-JENIJYKNSA-N
XLogP4.91
TPSA102.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.55
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-[(1S,4R,5R)-2-azabicyclo[2.2.2]octan-5-yl]-N-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrido[3,2-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(1S,4R,5R)-2-azabicyclo[2.2.2]octan-5-yl]-N-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrido[3,2-d]pyrimidin-4-amine?
The IUPAC name of 6-[(1S,4R,5R)-2-azabicyclo[2.2.2]octan-5-yl]-N-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrido[3,2-d]pyrimidin-4-amine (CID 166544071) is 6-[(1S,4R,5R)-2-azabicyclo[2.2.2]octan-5-yl]-N-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrido[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 6-[(1S,4R,5R)-2-azabicyclo[2.2.2]octan-5-yl]-N-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrido[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 6-[(1S,4R,5R)-2-azabicyclo[2.2.2]octan-5-yl]-N-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrido[3,2-d]pyrimidin-4-amine is Cc1c(Oc2ccn3ncnc3c2)ccc(Nc2ncnc3ccc([C@@H]4C[C@@H]5CC[C@H]4CN5)nc23)c1F.
What is the InChIKey of 6-[(1S,4R,5R)-2-azabicyclo[2.2.2]octan-5-yl]-N-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrido[3,2-d]pyrimidin-4-amine?
The InChIKey is OULNSKBLUFLZAI-JENIJYKNSA-N. The full InChI is InChI=1S/C27H25FN8O/c1-15-23(37-18-8-9-36-24(11-18)31-14-33-36)7-6-21(25(15)28)35-27-26-22(30-13-32-27)5-4-20(34-26)19-10-17-3-2-16(19)12-29-17/h4-9,11,13-14,16-17,19,29H,2-3,10,12H2,1H3,(H,30,32,35)/t16-,17-,19+/m0/s1.
What are the key properties of 6-[(1S,4R,5R)-2-azabicyclo[2.2.2]octan-5-yl]-N-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrido[3,2-d]pyrimidin-4-amine?
6-[(1S,4R,5R)-2-azabicyclo[2.2.2]octan-5-yl]-N-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrido[3,2-d]pyrimidin-4-amine has a molecular weight of 496.55 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S,4R,5R)-2-azabicyclo[2.2.2]octan-5-yl]-N-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrido[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 166544071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).