N-[[4-[4-(2-fluoropropan-2-yl)-2-(2-methylsulfinylethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyrimidin-2-amine

C25H28FN3O2S2 — CID 126668908

About N-[[4-[4-(2-fluoropropan-2-yl)-2-(2-methylsulfinylethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyrimidin-2-amine

N-[[4-[4-(2-fluoropropan-2-yl)-2-(2-methylsulfinylethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyrimidin-2-amine (PubChem CID 126668908) has the molecular formula C25H28FN3O2S2 and a molecular weight of 485.65 g/mol. Its IUPAC name is N-[[4-[4-(2-fluoropropan-2-yl)-2-(2-methylsulfinylethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[[4-[4-(2-fluoropropan-2-yl)-2-(2-methylsulfinylethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyrimidin-2-amine
• PubChem CID: 126668908
• Molecular Formula: C25H28FN3O2S2
• Molecular Weight: 485.65 g/mol
• Exact Mass: 485.16
• IUPAC Name: N-[[4-[4-(2-fluoropropan-2-yl)-2-(2-methylsulfinylethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyrimidin-2-amine
• SMILES: CS(=O)CCc1cc(C(C)(C)F)ccc1C1CCOc2cc(SNc3ncccn3)ccc21
• InChI: InChI=1S/C25H28FN3O2S2/c1-25(2,26)18-5-7-20(17(15-18)10-14-33(3)30)21-9-13-31-23-16-19(6-8-22(21)23)32-29-24-27-11-4-12-28-24/h4-8,11-12,15-16,21H,9-10,13-14H2,1-3H3,(H,27,28,29)
• InChIKey: JFSYGHJDQPBTLE-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.65
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-(2-fluoropropan-2-yl)-2-(2-methylsulfinylethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyrimidin-2-amine?

The IUPAC name of N-[[4-[4-(2-fluoropropan-2-yl)-2-(2-methylsulfinylethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyrimidin-2-amine (CID 126668908) is N-[[4-[4-(2-fluoropropan-2-yl)-2-(2-methylsulfinylethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyrimidin-2-amine.

What is the SMILES notation for N-[[4-[4-(2-fluoropropan-2-yl)-2-(2-methylsulfinylethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyrimidin-2-amine?

The canonical SMILES for N-[[4-[4-(2-fluoropropan-2-yl)-2-(2-methylsulfinylethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyrimidin-2-amine is CS(=O)CCc1cc(C(C)(C)F)ccc1C1CCOc2cc(SNc3ncccn3)ccc21.

What is the InChIKey of N-[[4-[4-(2-fluoropropan-2-yl)-2-(2-methylsulfinylethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyrimidin-2-amine?

The InChIKey is JFSYGHJDQPBTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O2S2/c1-25(2,26)18-5-7-20(17(15-18)10-14-33(3)30)21-9-13-31-23-16-19(6-8-22(21)23)32-29-24-27-11-4-12-28-24/h4-8,11-12,15-16,21H,9-10,13-14H2,1-3H3,(H,27,28,29).

What are the key properties of N-[[4-[4-(2-fluoropropan-2-yl)-2-(2-methylsulfinylethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyrimidin-2-amine?

N-[[4-[4-(2-fluoropropan-2-yl)-2-(2-methylsulfinylethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyrimidin-2-amine has a molecular weight of 485.65 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[4-(2-fluoropropan-2-yl)-2-(2-methylsulfinylethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyrimidin-2-amine is sourced from PubChem (CID 126668908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).