2-fluoro-1-[(2R)-4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;sulfane

C32H40FN7O3S2 — CID 159901195

About 2-fluoro-1-[(2R)-4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;sulfane

2-fluoro-1-[(2R)-4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;sulfane (PubChem CID 159901195) has the molecular formula C32H40FN7O3S2 and a molecular weight of 653.85 g/mol. Its IUPAC name is 2-fluoro-1-[(2R)-4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;sulfane.

Molecular Properties

• Compound Name: 2-fluoro-1-[(2R)-4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;sulfane
• PubChem CID: 159901195
• Molecular Formula: C32H40FN7O3S2
• Molecular Weight: 653.85 g/mol
• Exact Mass: 653.26
• IUPAC Name: 2-fluoro-1-[(2R)-4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-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)nc3c2CCN(c2cc(O)cc4ccccc24)C3)CCN1C(=O)C(=C)F
• InChI: InChI=1S/C32H36FN7O3.2H2S/c1-21(33)31(42)40-14-13-39(18-24(40)17-34-2)30-27-10-12-38(29-16-25(41)15-22-7-4-5-9-26(22)29)19-28(27)35-32(36-30)43-20-23-8-6-11-37(23)3;;/h4-5,7,9,15-16,23-24,41H,1,6,8,10-14,17-20H2,3H3;2*1H2/t23-,24-;;/m0../s1
• InChIKey: NVZBCMFLKKILFS-WLKYSPGFSA-N
• XLogP: 4.02
• TPSA: 89.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.85
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
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)-4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;sulfane?

The IUPAC name of 2-fluoro-1-[(2R)-4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;sulfane (CID 159901195) is 2-fluoro-1-[(2R)-4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-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-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;sulfane?

The canonical SMILES for 2-fluoro-1-[(2R)-4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-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)nc3c2CCN(c2cc(O)cc4ccccc24)C3)CCN1C(=O)C(=C)F.

What is the InChIKey of 2-fluoro-1-[(2R)-4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;sulfane?

The InChIKey is NVZBCMFLKKILFS-WLKYSPGFSA-N. The full InChI is InChI=1S/C32H36FN7O3.2H2S/c1-21(33)31(42)40-14-13-39(18-24(40)17-34-2)30-27-10-12-38(29-16-25(41)15-22-7-4-5-9-26(22)29)19-28(27)35-32(36-30)43-20-23-8-6-11-37(23)3;;/h4-5,7,9,15-16,23-24,41H,1,6,8,10-14,17-20H2,3H3;2*1H2/t23-,24-;;/m0../s1.

What are the key properties of 2-fluoro-1-[(2R)-4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;sulfane?

2-fluoro-1-[(2R)-4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;sulfane has a molecular weight of 653.85 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-1-[(2R)-4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;sulfane is sourced from PubChem (CID 159901195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).