1-[(2R)-4-[7-(2,2-dimethyl-1,3-dihydroinden-4-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one

C33H38FN7O2 — CID 171412561

About 1-[(2R)-4-[7-(2,2-dimethyl-1,3-dihydroinden-4-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one

1-[(2R)-4-[7-(2,2-dimethyl-1,3-dihydroinden-4-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 171412561) has the molecular formula C33H38FN7O2 and a molecular weight of 583.71 g/mol. Its IUPAC name is 1-[(2R)-4-[7-(2,2-dimethyl-1,3-dihydroinden-4-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R)-4-[7-(2,2-dimethyl-1,3-dihydroinden-4-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 171412561
• Molecular Formula: C33H38FN7O2
• Molecular Weight: 583.71 g/mol
• Exact Mass: 583.31
• IUPAC Name: 1-[(2R)-4-[7-(2,2-dimethyl-1,3-dihydroinden-4-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
• SMILES: [C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c(F)c(-c4cccc5c4CC(C)(C)C5)ncc23)CCN1C(=O)C=C
• InChI: InChI=1S/C33H38FN7O2/c1-6-27(42)41-14-13-40(19-23(41)17-35-4)31-26-18-36-29(24-11-7-9-21-15-33(2,3)16-25(21)24)28(34)30(26)37-32(38-31)43-20-22-10-8-12-39(22)5/h6-7,9,11,18,22-23H,1,8,10,12-17,19-20H2,2-3,5H3/t22-,23-/m0/s1
• InChIKey: UZSGRDXTTOHFPV-GOTSBHOMSA-N
• XLogP: 4.55
• TPSA: 79.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.71
LogP ≤ 5	4.55
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 1-[(2R)-4-[7-(2,2-dimethyl-1,3-dihydroinden-4-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2R)-4-[7-(2,2-dimethyl-1,3-dihydroinden-4-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (CID 171412561) is 1-[(2R)-4-[7-(2,2-dimethyl-1,3-dihydroinden-4-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[(2R)-4-[7-(2,2-dimethyl-1,3-dihydroinden-4-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one is [C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c(F)c(-c4cccc5c4CC(C)(C)C5)ncc23)CCN1C(=O)C=C.

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

The InChIKey is UZSGRDXTTOHFPV-GOTSBHOMSA-N. The full InChI is InChI=1S/C33H38FN7O2/c1-6-27(42)41-14-13-40(19-23(41)17-35-4)31-26-18-36-29(24-11-7-9-21-15-33(2,3)16-25(21)24)28(34)30(26)37-32(38-31)43-20-22-10-8-12-39(22)5/h6-7,9,11,18,22-23H,1,8,10,12-17,19-20H2,2-3,5H3/t22-,23-/m0/s1.

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

1-[(2R)-4-[7-(2,2-dimethyl-1,3-dihydroinden-4-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 583.71 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[7-(2,2-dimethyl-1,3-dihydroinden-4-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 171412561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).