2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,6-dioxo-5,8-dihydropyrimido[4,5-d]thiazin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

C31H33ClFN7O4S — CID 167250192

About 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,6-dioxo-5,8-dihydropyrimido[4,5-d]thiazin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,6-dioxo-5,8-dihydropyrimido[4,5-d]thiazin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 167250192) has the molecular formula C31H33ClFN7O4S and a molecular weight of 654.17 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,6-dioxo-5,8-dihydropyrimido[4,5-d]thiazin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,6-dioxo-5,8-dihydropyrimido[4,5-d]thiazin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• PubChem CID: 167250192
• Molecular Formula: C31H33ClFN7O4S
• Molecular Weight: 654.17 g/mol
• Exact Mass: 653.20
• IUPAC Name: 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,6-dioxo-5,8-dihydropyrimido[4,5-d]thiazin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CS(=O)(=O)N(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C31H33ClFN7O4S/c1-20(33)30(41)39-15-14-38(16-22(39)11-12-34)29-24-19-45(42,43)40(27-10-4-7-21-6-3-9-25(32)28(21)27)17-26(24)35-31(36-29)44-18-23-8-5-13-37(23)2/h3-4,6-7,9-10,22-23H,1,5,8,11,13-19H2,2H3/t22-,23-/m0/s1
• InChIKey: GVIHIFJPHYHKEH-GOTSBHOMSA-N
• XLogP: 4.02
• TPSA: 122.97 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.17
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,6-dioxo-5,8-dihydropyrimido[4,5-d]thiazin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,6-dioxo-5,8-dihydropyrimido[4,5-d]thiazin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 167250192) is 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,6-dioxo-5,8-dihydropyrimido[4,5-d]thiazin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,6-dioxo-5,8-dihydropyrimido[4,5-d]thiazin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,6-dioxo-5,8-dihydropyrimido[4,5-d]thiazin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CS(=O)(=O)N(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,6-dioxo-5,8-dihydropyrimido[4,5-d]thiazin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The InChIKey is GVIHIFJPHYHKEH-GOTSBHOMSA-N. The full InChI is InChI=1S/C31H33ClFN7O4S/c1-20(33)30(41)39-15-14-38(16-22(39)11-12-34)29-24-19-45(42,43)40(27-10-4-7-21-6-3-9-25(32)28(21)27)17-26(24)35-31(36-29)44-18-23-8-5-13-37(23)2/h3-4,6-7,9-10,22-23H,1,5,8,11,13-19H2,2H3/t22-,23-/m0/s1.

What are the key properties of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,6-dioxo-5,8-dihydropyrimido[4,5-d]thiazin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,6-dioxo-5,8-dihydropyrimido[4,5-d]thiazin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile has a molecular weight of 654.17 g/mol, XLogP of 4.02, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,6-dioxo-5,8-dihydropyrimido[4,5-d]thiazin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 167250192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).