2-[2-[(2S)-4-(5-amino-2-sulfanylphenyl)sulfonyl-2-(oxan-4-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]-1,1,1-trifluoropropan-2-ol

C23H30F3N5O4S2 — CID 123652530

About 2-[2-[(2S)-4-(5-amino-2-sulfanylphenyl)sulfonyl-2-(oxan-4-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]-1,1,1-trifluoropropan-2-ol

2-[2-[(2S)-4-(5-amino-2-sulfanylphenyl)sulfonyl-2-(oxan-4-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]-1,1,1-trifluoropropan-2-ol (PubChem CID 123652530) has the molecular formula C23H30F3N5O4S2 and a molecular weight of 561.65 g/mol. Its IUPAC name is 2-[2-[(2S)-4-(5-amino-2-sulfanylphenyl)sulfonyl-2-(oxan-4-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

• Compound Name: 2-[2-[(2S)-4-(5-amino-2-sulfanylphenyl)sulfonyl-2-(oxan-4-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]-1,1,1-trifluoropropan-2-ol
• PubChem CID: 123652530
• Molecular Formula: C23H30F3N5O4S2
• Molecular Weight: 561.65 g/mol
• Exact Mass: 561.17
• IUPAC Name: 2-[2-[(2S)-4-(5-amino-2-sulfanylphenyl)sulfonyl-2-(oxan-4-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]-1,1,1-trifluoropropan-2-ol
• SMILES: CC(O)(c1cnc(N2CCN(S(=O)(=O)c3cc(N)ccc3S)C[C@@H]2CC2CCOCC2)nc1)C(F)(F)F
• InChI: InChI=1S/C23H30F3N5O4S2/c1-22(32,23(24,25)26)16-12-28-21(29-13-16)31-7-6-30(14-18(31)10-15-4-8-35-9-5-15)37(33,34)20-11-17(27)2-3-19(20)36/h2-3,11-13,15,18,32,36H,4-10,14,27H2,1H3/t18-,22?/m0/s1
• InChIKey: QEYRIWURVPGCEP-HXBUSHRASA-N
• XLogP: 2.81
• TPSA: 121.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.65
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S)-4-(5-amino-2-sulfanylphenyl)sulfonyl-2-(oxan-4-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]-1,1,1-trifluoropropan-2-ol?

The IUPAC name of 2-[2-[(2S)-4-(5-amino-2-sulfanylphenyl)sulfonyl-2-(oxan-4-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]-1,1,1-trifluoropropan-2-ol (CID 123652530) is 2-[2-[(2S)-4-(5-amino-2-sulfanylphenyl)sulfonyl-2-(oxan-4-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]-1,1,1-trifluoropropan-2-ol.

What is the SMILES notation for 2-[2-[(2S)-4-(5-amino-2-sulfanylphenyl)sulfonyl-2-(oxan-4-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]-1,1,1-trifluoropropan-2-ol?

The canonical SMILES for 2-[2-[(2S)-4-(5-amino-2-sulfanylphenyl)sulfonyl-2-(oxan-4-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]-1,1,1-trifluoropropan-2-ol is CC(O)(c1cnc(N2CCN(S(=O)(=O)c3cc(N)ccc3S)C[C@@H]2CC2CCOCC2)nc1)C(F)(F)F.

What is the InChIKey of 2-[2-[(2S)-4-(5-amino-2-sulfanylphenyl)sulfonyl-2-(oxan-4-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]-1,1,1-trifluoropropan-2-ol?

The InChIKey is QEYRIWURVPGCEP-HXBUSHRASA-N. The full InChI is InChI=1S/C23H30F3N5O4S2/c1-22(32,23(24,25)26)16-12-28-21(29-13-16)31-7-6-30(14-18(31)10-15-4-8-35-9-5-15)37(33,34)20-11-17(27)2-3-19(20)36/h2-3,11-13,15,18,32,36H,4-10,14,27H2,1H3/t18-,22?/m0/s1.

What are the key properties of 2-[2-[(2S)-4-(5-amino-2-sulfanylphenyl)sulfonyl-2-(oxan-4-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]-1,1,1-trifluoropropan-2-ol?

2-[2-[(2S)-4-(5-amino-2-sulfanylphenyl)sulfonyl-2-(oxan-4-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 561.65 g/mol, XLogP of 2.81, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(2S)-4-(5-amino-2-sulfanylphenyl)sulfonyl-2-(oxan-4-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 123652530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).