N,N-dimethyl-6-[8-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)

C22H27F6N5O6S — CID 155839495

About N,N-dimethyl-6-[8-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)

N,N-dimethyl-6-[8-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155839495) has the molecular formula C22H27F6N5O6S and a molecular weight of 603.54 g/mol. Its IUPAC name is N,N-dimethyl-6-[8-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N,N-dimethyl-6-[8-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155839495
• Molecular Formula: C22H27F6N5O6S
• Molecular Weight: 603.54 g/mol
• Exact Mass: 603.16
• IUPAC Name: N,N-dimethyl-6-[8-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1nc(COCC2CCOC23CN(c2cc(N(C)C)ncn2)C3)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H25N5O2S.2C2HF3O2/c1-13-21-15(9-26-13)8-24-7-14-4-5-25-18(14)10-23(11-18)17-6-16(22(2)3)19-12-20-17;2*3-2(4,5)1(6)7/h6,9,12,14H,4-5,7-8,10-11H2,1-3H3;2*(H,6,7)
• InChIKey: ABOGOGPJWDKFPI-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 138.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.54
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-6-[8-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N,N-dimethyl-6-[8-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) (CID 155839495) is N,N-dimethyl-6-[8-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N,N-dimethyl-6-[8-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N,N-dimethyl-6-[8-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) is Cc1nc(COCC2CCOC23CN(c2cc(N(C)C)ncn2)C3)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N,N-dimethyl-6-[8-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is ABOGOGPJWDKFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2S.2C2HF3O2/c1-13-21-15(9-26-13)8-24-7-14-4-5-25-18(14)10-23(11-18)17-6-16(22(2)3)19-12-20-17;2*3-2(4,5)1(6)7/h6,9,12,14H,4-5,7-8,10-11H2,1-3H3;2*(H,6,7).

What are the key properties of N,N-dimethyl-6-[8-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)?

N,N-dimethyl-6-[8-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 603.54 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-6-[8-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155839495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).