2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1-naphthalen-1-yl-2,2-dioxo-3H-[1,2]thiazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

C30H32FN7O4S — CID 168833887

About 2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1-naphthalen-1-yl-2,2-dioxo-3H-[1,2]thiazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1-naphthalen-1-yl-2,2-dioxo-3H-[1,2]thiazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 168833887) has the molecular formula C30H32FN7O4S and a molecular weight of 605.70 g/mol. Its IUPAC name is 2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1-naphthalen-1-yl-2,2-dioxo-3H-[1,2]thiazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1-naphthalen-1-yl-2,2-dioxo-3H-[1,2]thiazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 168833887
• Molecular Formula: C30H32FN7O4S
• Molecular Weight: 605.70 g/mol
• Exact Mass: 605.22
• IUPAC Name: 2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1-naphthalen-1-yl-2,2-dioxo-3H-[1,2]thiazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: [C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CS(=O)(=O)N3c2cccc3ccccc23)CCN1C(=O)C(=C)F
• InChI: InChI=1S/C30H32FN7O4S/c1-20(31)29(39)37-15-14-36(17-23(37)16-32-2)27-25-19-43(40,41)38(26-12-6-9-21-8-4-5-11-24(21)26)28(25)34-30(33-27)42-18-22-10-7-13-35(22)3/h4-6,8-9,11-12,22-23H,1,7,10,13-19H2,3H3/t22-,23-/m0/s1
• InChIKey: JZKWZLBJWZRORE-GOTSBHOMSA-N
• XLogP: 3.50
• TPSA: 103.54 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.70
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1-naphthalen-1-yl-2,2-dioxo-3H-[1,2]thiazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1-naphthalen-1-yl-2,2-dioxo-3H-[1,2]thiazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 168833887) is 2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1-naphthalen-1-yl-2,2-dioxo-3H-[1,2]thiazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1-naphthalen-1-yl-2,2-dioxo-3H-[1,2]thiazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1-naphthalen-1-yl-2,2-dioxo-3H-[1,2]thiazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is [C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CS(=O)(=O)N3c2cccc3ccccc23)CCN1C(=O)C(=C)F.

What is the InChIKey of 2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1-naphthalen-1-yl-2,2-dioxo-3H-[1,2]thiazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is JZKWZLBJWZRORE-GOTSBHOMSA-N. The full InChI is InChI=1S/C30H32FN7O4S/c1-20(31)29(39)37-15-14-36(17-23(37)16-32-2)27-25-19-43(40,41)38(26-12-6-9-21-8-4-5-11-24(21)26)28(25)34-30(33-27)42-18-22-10-7-13-35(22)3/h4-6,8-9,11-12,22-23H,1,7,10,13-19H2,3H3/t22-,23-/m0/s1.

What are the key properties of 2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1-naphthalen-1-yl-2,2-dioxo-3H-[1,2]thiazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1-naphthalen-1-yl-2,2-dioxo-3H-[1,2]thiazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 605.70 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1-naphthalen-1-yl-2,2-dioxo-3H-[1,2]thiazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 168833887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).