3-methyl-9-[(5-methylthiophen-2-yl)methyl]-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid)

C26H31F6N5O5S — CID 155835384

About 3-methyl-9-[(5-methylthiophen-2-yl)methyl]-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid)

3-methyl-9-[(5-methylthiophen-2-yl)methyl]-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155835384) has the molecular formula C26H31F6N5O5S and a molecular weight of 639.62 g/mol. Its IUPAC name is 3-methyl-9-[(5-methylthiophen-2-yl)methyl]-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 3-methyl-9-[(5-methylthiophen-2-yl)methyl]-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155835384
• Molecular Formula: C26H31F6N5O5S
• Molecular Weight: 639.62 g/mol
• Exact Mass: 639.20
• IUPAC Name: 3-methyl-9-[(5-methylthiophen-2-yl)methyl]-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1ccc(CN2CCC3(CC2)CN(c2ncccn2)CC32CCN(C)C2=O)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H29N5OS.2C2HF3O2/c1-17-4-5-18(29-17)14-26-12-6-21(7-13-26)15-27(20-23-9-3-10-24-20)16-22(21)8-11-25(2)19(22)28;2*3-2(4,5)1(6)7/h3-5,9-10H,6-8,11-16H2,1-2H3;2*(H,6,7)
• InChIKey: OVXUWCANAHAKRY-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 127.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.62
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-methyl-9-[(5-methylthiophen-2-yl)methyl]-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 3-methyl-9-[(5-methylthiophen-2-yl)methyl]-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid) (CID 155835384) is 3-methyl-9-[(5-methylthiophen-2-yl)methyl]-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 3-methyl-9-[(5-methylthiophen-2-yl)methyl]-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 3-methyl-9-[(5-methylthiophen-2-yl)methyl]-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid) is Cc1ccc(CN2CCC3(CC2)CN(c2ncccn2)CC32CCN(C)C2=O)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 3-methyl-9-[(5-methylthiophen-2-yl)methyl]-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is OVXUWCANAHAKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5OS.2C2HF3O2/c1-17-4-5-18(29-17)14-26-12-6-21(7-13-26)15-27(20-23-9-3-10-24-20)16-22(21)8-11-25(2)19(22)28;2*3-2(4,5)1(6)7/h3-5,9-10H,6-8,11-16H2,1-2H3;2*(H,6,7).

What are the key properties of 3-methyl-9-[(5-methylthiophen-2-yl)methyl]-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid)?

3-methyl-9-[(5-methylthiophen-2-yl)methyl]-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 639.62 g/mol, XLogP of 4.06, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-9-[(5-methylthiophen-2-yl)methyl]-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155835384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).