1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[3-[(dimethylamino)methyl]-1,1-dioxothietan-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one

C33H37ClFN7O4S — CID 165173757

About 1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[3-[(dimethylamino)methyl]-1,1-dioxothietan-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one

1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[3-[(dimethylamino)methyl]-1,1-dioxothietan-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 165173757) has the molecular formula C33H37ClFN7O4S and a molecular weight of 682.22 g/mol. Its IUPAC name is 1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[3-[(dimethylamino)methyl]-1,1-dioxothietan-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[3-[(dimethylamino)methyl]-1,1-dioxothietan-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 165173757
• Molecular Formula: C33H37ClFN7O4S
• Molecular Weight: 682.22 g/mol
• Exact Mass: 681.23
• IUPAC Name: 1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[3-[(dimethylamino)methyl]-1,1-dioxothietan-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
• SMILES: [C-]#[N+]C[C@H]1CN(c2nc(OCC3(CN(C)C)CS(=O)(=O)C3)nc3c2CCN(c2cccc4ccc(F)c(Cl)c24)C3)CCN1C(=O)C=C
• InChI: InChI=1S/C33H37ClFN7O4S/c1-5-28(43)42-14-13-41(16-23(42)15-36-2)31-24-11-12-40(27-8-6-7-22-9-10-25(35)30(34)29(22)27)17-26(24)37-32(38-31)46-19-33(18-39(3)4)20-47(44,45)21-33/h5-10,23H,1,11-21H2,3-4H3/t23-/m0/s1
• InChIKey: XXCNURXHHOEKLC-QHCPKHFHSA-N
• XLogP: 3.46
• TPSA: 103.54 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	682.22
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-chloro-7-fluoronaphthalen-1-yl)-2-[[3-[(dimethylamino)methyl]-1,1-dioxothietan-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[3-[(dimethylamino)methyl]-1,1-dioxothietan-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (CID 165173757) is 1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[3-[(dimethylamino)methyl]-1,1-dioxothietan-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[3-[(dimethylamino)methyl]-1,1-dioxothietan-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[3-[(dimethylamino)methyl]-1,1-dioxothietan-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one is [C-]#[N+]C[C@H]1CN(c2nc(OCC3(CN(C)C)CS(=O)(=O)C3)nc3c2CCN(c2cccc4ccc(F)c(Cl)c24)C3)CCN1C(=O)C=C.

What is the InChIKey of 1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[3-[(dimethylamino)methyl]-1,1-dioxothietan-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The InChIKey is XXCNURXHHOEKLC-QHCPKHFHSA-N. The full InChI is InChI=1S/C33H37ClFN7O4S/c1-5-28(43)42-14-13-41(16-23(42)15-36-2)31-24-11-12-40(27-8-6-7-22-9-10-25(35)30(34)29(22)27)17-26(24)37-32(38-31)46-19-33(18-39(3)4)20-47(44,45)21-33/h5-10,23H,1,11-21H2,3-4H3/t23-/m0/s1.

What are the key properties of 1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[3-[(dimethylamino)methyl]-1,1-dioxothietan-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[3-[(dimethylamino)methyl]-1,1-dioxothietan-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 682.22 g/mol, XLogP of 3.46, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[3-[(dimethylamino)methyl]-1,1-dioxothietan-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 165173757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).