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

C25H23FN10O — CID 166028918

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

6-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine (PubChem CID 166028918) has the molecular formula C25H23FN10O and a molecular weight of 498.53 g/mol. Its IUPAC name is 6-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine
• PubChem CID: 166028918
• Molecular Formula: C25H23FN10O
• Molecular Weight: 498.53 g/mol
• Exact Mass: 498.20
• IUPAC Name: 6-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine
• SMILES: Cc1c(Oc2ccn3ncnc3c2)ccc(Nc2ncnc3cnc(N4C[C@H]5CC[C@@H]4CN5)nc23)c1F
• InChI: InChI=1S/C25H23FN10O/c1-14-20(37-17-6-7-36-21(8-17)30-13-32-36)5-4-18(22(14)26)33-24-23-19(29-12-31-24)10-28-25(34-23)35-11-15-2-3-16(35)9-27-15/h4-8,10,12-13,15-16,27H,2-3,9,11H2,1H3,(H,29,31,33)/t15-,16-/m1/s1
• InChIKey: JSZAISKPZOVKIH-HZPDHXFCSA-N
• XLogP: 3.39
• TPSA: 118.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.53
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine?

The IUPAC name of 6-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine (CID 166028918) is 6-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine.

What is the SMILES notation for 6-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine?

The canonical SMILES for 6-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine is Cc1c(Oc2ccn3ncnc3c2)ccc(Nc2ncnc3cnc(N4C[C@H]5CC[C@@H]4CN5)nc23)c1F.

What is the InChIKey of 6-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine?

The InChIKey is JSZAISKPZOVKIH-HZPDHXFCSA-N. The full InChI is InChI=1S/C25H23FN10O/c1-14-20(37-17-6-7-36-21(8-17)30-13-32-36)5-4-18(22(14)26)33-24-23-19(29-12-31-24)10-28-25(34-23)35-11-15-2-3-16(35)9-27-15/h4-8,10,12-13,15-16,27H,2-3,9,11H2,1H3,(H,29,31,33)/t15-,16-/m1/s1.

What are the key properties of 6-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine?

6-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine has a molecular weight of 498.53 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 166028918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).