5-methyl-N-[2-[2-[(1-propan-2-ylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)

C24H32F6N6O5 — CID 155823443

About 5-methyl-N-[2-[2-[(1-propan-2-ylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)

5-methyl-N-[2-[2-[(1-propan-2-ylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155823443) has the molecular formula C24H32F6N6O5 and a molecular weight of 598.55 g/mol. Its IUPAC name is 5-methyl-N-[2-[2-[(1-propan-2-ylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 5-methyl-N-[2-[2-[(1-propan-2-ylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155823443
• Molecular Formula: C24H32F6N6O5
• Molecular Weight: 598.55 g/mol
• Exact Mass: 598.23
• IUPAC Name: 5-methyl-N-[2-[2-[(1-propan-2-ylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1cnc(NCCC2CCOC23CN(Cc2cnn(C(C)C)c2)C3)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H30N6O.2C2HF3O2/c1-15(2)26-12-17(10-24-26)11-25-13-20(14-25)18(5-7-27-20)4-6-21-19-22-8-16(3)9-23-19;2*3-2(4,5)1(6)7/h8-10,12,15,18H,4-7,11,13-14H2,1-3H3,(H,21,22,23);2*(H,6,7)
• InChIKey: MSENCFVCWYJAJX-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 142.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.55
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[2-[2-[(1-propan-2-ylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 5-methyl-N-[2-[2-[(1-propan-2-ylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (CID 155823443) is 5-methyl-N-[2-[2-[(1-propan-2-ylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 5-methyl-N-[2-[2-[(1-propan-2-ylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 5-methyl-N-[2-[2-[(1-propan-2-ylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) is Cc1cnc(NCCC2CCOC23CN(Cc2cnn(C(C)C)c2)C3)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 5-methyl-N-[2-[2-[(1-propan-2-ylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is MSENCFVCWYJAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O.2C2HF3O2/c1-15(2)26-12-17(10-24-26)11-25-13-20(14-25)18(5-7-27-20)4-6-21-19-22-8-16(3)9-23-19;2*3-2(4,5)1(6)7/h8-10,12,15,18H,4-7,11,13-14H2,1-3H3,(H,21,22,23);2*(H,6,7).

What are the key properties of 5-methyl-N-[2-[2-[(1-propan-2-ylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?

5-methyl-N-[2-[2-[(1-propan-2-ylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 598.55 g/mol, XLogP of 3.92, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-N-[2-[2-[(1-propan-2-ylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155823443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).