(3R,3aS,7aR)-N-methyl-N-(pyrimidin-5-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine;bis(2,2,2-trifluoroacetic acid)

C21H25F6N5O5S — CID 155848927

About (3R,3aS,7aR)-N-methyl-N-(pyrimidin-5-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine;bis(2,2,2-trifluoroacetic acid)

(3R,3aS,7aR)-N-methyl-N-(pyrimidin-5-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155848927) has the molecular formula C21H25F6N5O5S and a molecular weight of 573.52 g/mol. Its IUPAC name is (3R,3aS,7aR)-N-methyl-N-(pyrimidin-5-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (3R,3aS,7aR)-N-methyl-N-(pyrimidin-5-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155848927
• Molecular Formula: C21H25F6N5O5S
• Molecular Weight: 573.52 g/mol
• Exact Mass: 573.15
• IUPAC Name: (3R,3aS,7aR)-N-methyl-N-(pyrimidin-5-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN(Cc1cncnc1)[C@@H]1CN(Cc2nccs2)[C@@H]2CCCO[C@H]12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H23N5OS.2C2HF3O2/c1-21(9-13-7-18-12-19-8-13)15-10-22(11-16-20-4-6-24-16)14-3-2-5-23-17(14)15;2*3-2(4,5)1(6)7/h4,6-8,12,14-15,17H,2-3,5,9-11H2,1H3;2*(H,6,7)/t14-,15-,17+;;/m1../s1
• InChIKey: PARPCVBRDITKKW-IEZRQGRBSA-N
• XLogP: 3.06
• TPSA: 128.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.52
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,7aR)-N-methyl-N-(pyrimidin-5-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (3R,3aS,7aR)-N-methyl-N-(pyrimidin-5-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine;bis(2,2,2-trifluoroacetic acid) (CID 155848927) is (3R,3aS,7aR)-N-methyl-N-(pyrimidin-5-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (3R,3aS,7aR)-N-methyl-N-(pyrimidin-5-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (3R,3aS,7aR)-N-methyl-N-(pyrimidin-5-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine;bis(2,2,2-trifluoroacetic acid) is CN(Cc1cncnc1)[C@@H]1CN(Cc2nccs2)[C@@H]2CCCO[C@H]12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (3R,3aS,7aR)-N-methyl-N-(pyrimidin-5-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is PARPCVBRDITKKW-IEZRQGRBSA-N. The full InChI is InChI=1S/C17H23N5OS.2C2HF3O2/c1-21(9-13-7-18-12-19-8-13)15-10-22(11-16-20-4-6-24-16)14-3-2-5-23-17(14)15;2*3-2(4,5)1(6)7/h4,6-8,12,14-15,17H,2-3,5,9-11H2,1H3;2*(H,6,7)/t14-,15-,17+;;/m1../s1.

What are the key properties of (3R,3aS,7aR)-N-methyl-N-(pyrimidin-5-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine;bis(2,2,2-trifluoroacetic acid)?

(3R,3aS,7aR)-N-methyl-N-(pyrimidin-5-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 573.52 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aS,7aR)-N-methyl-N-(pyrimidin-5-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155848927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).