3-ethyl-13-pyrimidin-2-yl-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid)

C25H30F6N6O5S — CID 155833104

About 3-ethyl-13-pyrimidin-2-yl-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid)

3-ethyl-13-pyrimidin-2-yl-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155833104) has the molecular formula C25H30F6N6O5S and a molecular weight of 640.61 g/mol. Its IUPAC name is 3-ethyl-13-pyrimidin-2-yl-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 3-ethyl-13-pyrimidin-2-yl-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155833104
• Molecular Formula: C25H30F6N6O5S
• Molecular Weight: 640.61 g/mol
• Exact Mass: 640.19
• IUPAC Name: 3-ethyl-13-pyrimidin-2-yl-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCN1CCC2(CN(c3ncccn3)CC23CCN(Cc2nccs2)CC3)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H28N6OS.2C2HF3O2/c1-2-26-12-6-21(18(26)28)16-27(19-23-7-3-8-24-19)15-20(21)4-10-25(11-5-20)14-17-22-9-13-29-17;2*3-2(4,5)1(6)7/h3,7-9,13H,2,4-6,10-12,14-16H2,1H3;2*(H,6,7)
• InChIKey: DMMYXAXHTGPZGT-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 140.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.61
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-13-pyrimidin-2-yl-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 3-ethyl-13-pyrimidin-2-yl-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid) (CID 155833104) is 3-ethyl-13-pyrimidin-2-yl-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 3-ethyl-13-pyrimidin-2-yl-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 3-ethyl-13-pyrimidin-2-yl-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid) is CCN1CCC2(CN(c3ncccn3)CC23CCN(Cc2nccs2)CC3)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 3-ethyl-13-pyrimidin-2-yl-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is DMMYXAXHTGPZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6OS.2C2HF3O2/c1-2-26-12-6-21(18(26)28)16-27(19-23-7-3-8-24-19)15-20(21)4-10-25(11-5-20)14-17-22-9-13-29-17;2*3-2(4,5)1(6)7/h3,7-9,13H,2,4-6,10-12,14-16H2,1H3;2*(H,6,7).

What are the key properties of 3-ethyl-13-pyrimidin-2-yl-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid)?

3-ethyl-13-pyrimidin-2-yl-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 640.61 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-13-pyrimidin-2-yl-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155833104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).