1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one

C32H35ClFN7O4S — CID 167317957

About 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one

1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one (PubChem CID 167317957) has the molecular formula C32H35ClFN7O4S and a molecular weight of 668.20 g/mol. Its IUPAC name is 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one
• PubChem CID: 167317957
• Molecular Formula: C32H35ClFN7O4S
• Molecular Weight: 668.20 g/mol
• Exact Mass: 667.21
• IUPAC Name: 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one
• SMILES: [C-]#[N+]C[C@H]1CN(c2nc(NC3CCN(S(C)(=O)=O)CC3)nc3c2COC(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)C(=C)F
• InChI: InChI=1S/C32H35ClFN7O4S/c1-20(34)31(42)41-15-14-39(18-23(41)17-35-2)30-25-19-45-28(24-8-4-6-21-7-5-9-26(33)29(21)24)16-27(25)37-32(38-30)36-22-10-12-40(13-11-22)46(3,43)44/h4-9,22-23,28H,1,10-19H2,3H3,(H,36,37,38)/t23-,28?/m0/s1
• InChIKey: UOUZRPWNOIVWFO-UHFKCPIBSA-N
• XLogP: 4.35
• TPSA: 112.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	668.20
LogP ≤ 5	4.35
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 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one?

The IUPAC name of 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one (CID 167317957) is 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one.

What is the SMILES notation for 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one?

The canonical SMILES for 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one is [C-]#[N+]C[C@H]1CN(c2nc(NC3CCN(S(C)(=O)=O)CC3)nc3c2COC(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)C(=C)F.

What is the InChIKey of 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one?

The InChIKey is UOUZRPWNOIVWFO-UHFKCPIBSA-N. The full InChI is InChI=1S/C32H35ClFN7O4S/c1-20(34)31(42)41-15-14-39(18-23(41)17-35-2)30-25-19-45-28(24-8-4-6-21-7-5-9-26(33)29(21)24)16-27(25)37-32(38-30)36-22-10-12-40(13-11-22)46(3,43)44/h4-9,22-23,28H,1,10-19H2,3H3,(H,36,37,38)/t23-,28?/m0/s1.

What are the key properties of 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one?

1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one has a molecular weight of 668.20 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 167317957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).