[bis(fluorosulfanyl)-[4-[2-[[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-6-yl]amino]-2-oxoethoxy]phenoxy]methyl] thiohypofluorite

C27H30F3N5O3S3 — CID 87909145

About [bis(fluorosulfanyl)-[4-[2-[[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-6-yl]amino]-2-oxoethoxy]phenoxy]methyl] thiohypofluorite

[bis(fluorosulfanyl)-[4-[2-[[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-6-yl]amino]-2-oxoethoxy]phenoxy]methyl] thiohypofluorite (PubChem CID 87909145) has the molecular formula C27H30F3N5O3S3 and a molecular weight of 625.76 g/mol. Its IUPAC name is [bis(fluorosulfanyl)-[4-[2-[[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-6-yl]amino]-2-oxoethoxy]phenoxy]methyl] thiohypofluorite.

Molecular Properties

• Compound Name: [bis(fluorosulfanyl)-[4-[2-[[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-6-yl]amino]-2-oxoethoxy]phenoxy]methyl] thiohypofluorite
• PubChem CID: 87909145
• Molecular Formula: C27H30F3N5O3S3
• Molecular Weight: 625.76 g/mol
• Exact Mass: 625.15
• IUPAC Name: [bis(fluorosulfanyl)-[4-[2-[[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-6-yl]amino]-2-oxoethoxy]phenoxy]methyl] thiohypofluorite
• SMILES: Cc1nc(N2CCC(N3CCCC3)CC2)nc2ccc(NC(=O)COc3ccc(OC(SF)(SF)SF)cc3)cc12
• InChI: InChI=1S/C27H30F3N5O3S3/c1-18-23-16-19(32-25(36)17-37-21-5-7-22(8-6-21)38-27(39-28,40-29)41-30)4-9-24(23)33-26(31-18)35-14-10-20(11-15-35)34-12-2-3-13-34/h4-9,16,20H,2-3,10-15,17H2,1H3,(H,32,36)
• InChIKey: CTVNIJWANIWUKW-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 79.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.76
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [bis(fluorosulfanyl)-[4-[2-[[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-6-yl]amino]-2-oxoethoxy]phenoxy]methyl] thiohypofluorite?

The IUPAC name of [bis(fluorosulfanyl)-[4-[2-[[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-6-yl]amino]-2-oxoethoxy]phenoxy]methyl] thiohypofluorite (CID 87909145) is [bis(fluorosulfanyl)-[4-[2-[[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-6-yl]amino]-2-oxoethoxy]phenoxy]methyl] thiohypofluorite.

What is the SMILES notation for [bis(fluorosulfanyl)-[4-[2-[[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-6-yl]amino]-2-oxoethoxy]phenoxy]methyl] thiohypofluorite?

The canonical SMILES for [bis(fluorosulfanyl)-[4-[2-[[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-6-yl]amino]-2-oxoethoxy]phenoxy]methyl] thiohypofluorite is Cc1nc(N2CCC(N3CCCC3)CC2)nc2ccc(NC(=O)COc3ccc(OC(SF)(SF)SF)cc3)cc12.

What is the InChIKey of [bis(fluorosulfanyl)-[4-[2-[[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-6-yl]amino]-2-oxoethoxy]phenoxy]methyl] thiohypofluorite?

The InChIKey is CTVNIJWANIWUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N5O3S3/c1-18-23-16-19(32-25(36)17-37-21-5-7-22(8-6-21)38-27(39-28,40-29)41-30)4-9-24(23)33-26(31-18)35-14-10-20(11-15-35)34-12-2-3-13-34/h4-9,16,20H,2-3,10-15,17H2,1H3,(H,32,36).

What are the key properties of [bis(fluorosulfanyl)-[4-[2-[[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-6-yl]amino]-2-oxoethoxy]phenoxy]methyl] thiohypofluorite?

[bis(fluorosulfanyl)-[4-[2-[[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-6-yl]amino]-2-oxoethoxy]phenoxy]methyl] thiohypofluorite has a molecular weight of 625.76 g/mol, XLogP of 6.86, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [bis(fluorosulfanyl)-[4-[2-[[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-6-yl]amino]-2-oxoethoxy]phenoxy]methyl] thiohypofluorite is sourced from PubChem (CID 87909145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).