2-fluoro-1-[(2R)-4-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-ylpyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;sulfane

C32H35F2N7O2S2 — CID 158598664

About 2-fluoro-1-[(2R)-4-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-ylpyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;sulfane

2-fluoro-1-[(2R)-4-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-ylpyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;sulfane (PubChem CID 158598664) has the molecular formula C32H35F2N7O2S2 and a molecular weight of 651.81 g/mol. Its IUPAC name is 2-fluoro-1-[(2R)-4-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-ylpyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;sulfane.

Molecular Properties

• Compound Name: 2-fluoro-1-[(2R)-4-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-ylpyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;sulfane
• PubChem CID: 158598664
• Molecular Formula: C32H35F2N7O2S2
• Molecular Weight: 651.81 g/mol
• Exact Mass: 651.23
• IUPAC Name: 2-fluoro-1-[(2R)-4-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-ylpyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;sulfane
• SMILES: S.S.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c(F)c(-c4cccc5ccccc45)ncc23)CCN1C(=O)C(=C)F
• InChI: InChI=1S/C32H31F2N7O2.2H2S/c1-20(33)31(42)41-15-14-40(18-23(41)16-35-2)30-26-17-36-28(25-12-6-9-21-8-4-5-11-24(21)25)27(34)29(26)37-32(38-30)43-19-22-10-7-13-39(22)3;;/h4-6,8-9,11-12,17,22-23H,1,7,10,13-16,18-19H2,3H3;2*1H2/t22-,23-;;/m0../s1
• InChIKey: HVISXYXEBQOTGR-YPSJUKSRSA-N
• XLogP: 5.10
• TPSA: 79.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.81
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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)-4-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-ylpyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;sulfane?

The IUPAC name of 2-fluoro-1-[(2R)-4-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-ylpyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;sulfane (CID 158598664) is 2-fluoro-1-[(2R)-4-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-ylpyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;sulfane.

What is the SMILES notation for 2-fluoro-1-[(2R)-4-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-ylpyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;sulfane?

The canonical SMILES for 2-fluoro-1-[(2R)-4-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-ylpyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;sulfane is S.S.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c(F)c(-c4cccc5ccccc45)ncc23)CCN1C(=O)C(=C)F.

What is the InChIKey of 2-fluoro-1-[(2R)-4-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-ylpyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;sulfane?

The InChIKey is HVISXYXEBQOTGR-YPSJUKSRSA-N. The full InChI is InChI=1S/C32H31F2N7O2.2H2S/c1-20(33)31(42)41-15-14-40(18-23(41)16-35-2)30-26-17-36-28(25-12-6-9-21-8-4-5-11-24(21)25)27(34)29(26)37-32(38-30)43-19-22-10-7-13-39(22)3;;/h4-6,8-9,11-12,17,22-23H,1,7,10,13-16,18-19H2,3H3;2*1H2/t22-,23-;;/m0../s1.

What are the key properties of 2-fluoro-1-[(2R)-4-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-ylpyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;sulfane?

2-fluoro-1-[(2R)-4-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-ylpyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;sulfane has a molecular weight of 651.81 g/mol, XLogP of 5.10, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-1-[(2R)-4-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-ylpyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;sulfane is sourced from PubChem (CID 158598664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).