[4-[(7R)-2-[(2R)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2-fluorophenyl)methanone

C26H31FN4OS — CID 93118016

About [4-[(7R)-2-[(2R)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2-fluorophenyl)methanone

[4-[(7R)-2-[(2R)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2-fluorophenyl)methanone (PubChem CID 93118016) has the molecular formula C26H31FN4OS and a molecular weight of 466.63 g/mol. Its IUPAC name is [4-[(7R)-2-[(2R)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2-fluorophenyl)methanone.

Molecular Properties

• Compound Name: [4-[(7R)-2-[(2R)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2-fluorophenyl)methanone
• PubChem CID: 93118016
• Molecular Formula: C26H31FN4OS
• Molecular Weight: 466.63 g/mol
• Exact Mass: 466.22
• IUPAC Name: [4-[(7R)-2-[(2R)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2-fluorophenyl)methanone
• SMILES: CC[C@@H](C)c1nc(N2CCN(C(=O)c3ccccc3F)CC2)c2c3c(sc2n1)C[C@H](C)CC3
• InChI: InChI=1S/C26H31FN4OS/c1-4-17(3)23-28-24(22-19-10-9-16(2)15-21(19)33-25(22)29-23)30-11-13-31(14-12-30)26(32)18-7-5-6-8-20(18)27/h5-8,16-17H,4,9-15H2,1-3H3/t16-,17-/m1/s1
• InChIKey: BNOZLRRYMGGTOQ-IAGOWNOFSA-N
• XLogP: 5.43
• TPSA: 49.33 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.63
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [4-[(7R)-2-[(2R)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2-fluorophenyl)methanone?

The IUPAC name of [4-[(7R)-2-[(2R)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2-fluorophenyl)methanone (CID 93118016) is [4-[(7R)-2-[(2R)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2-fluorophenyl)methanone.

What is the SMILES notation for [4-[(7R)-2-[(2R)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2-fluorophenyl)methanone?

The canonical SMILES for [4-[(7R)-2-[(2R)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2-fluorophenyl)methanone is CC[C@@H](C)c1nc(N2CCN(C(=O)c3ccccc3F)CC2)c2c3c(sc2n1)C[C@H](C)CC3.

What is the InChIKey of [4-[(7R)-2-[(2R)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2-fluorophenyl)methanone?

The InChIKey is BNOZLRRYMGGTOQ-IAGOWNOFSA-N. The full InChI is InChI=1S/C26H31FN4OS/c1-4-17(3)23-28-24(22-19-10-9-16(2)15-21(19)33-25(22)29-23)30-11-13-31(14-12-30)26(32)18-7-5-6-8-20(18)27/h5-8,16-17H,4,9-15H2,1-3H3/t16-,17-/m1/s1.

What are the key properties of [4-[(7R)-2-[(2R)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2-fluorophenyl)methanone?

[4-[(7R)-2-[(2R)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2-fluorophenyl)methanone has a molecular weight of 466.63 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(7R)-2-[(2R)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2-fluorophenyl)methanone is sourced from PubChem (CID 93118016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).