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

C32H36FN7O2 — CID 171412121

About 1-[(2R)-4-[8-fluoro-7-(1-methyl-2,3-dihydro-1H-inden-4-yl)-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-[8-fluoro-7-(1-methyl-2,3-dihydro-1H-inden-4-yl)-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 171412121) has the molecular formula C32H36FN7O2 and a molecular weight of 569.69 g/mol. Its IUPAC name is 1-[(2R)-4-[8-fluoro-7-(1-methyl-2,3-dihydro-1H-inden-4-yl)-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-[8-fluoro-7-(1-methyl-2,3-dihydro-1H-inden-4-yl)-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: 171412121
• Molecular Formula: C32H36FN7O2
• Molecular Weight: 569.69 g/mol
• Exact Mass: 569.29
• IUPAC Name: 1-[(2R)-4-[8-fluoro-7-(1-methyl-2,3-dihydro-1H-inden-4-yl)-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(-c4cccc5c4CCC5C)ncc23)CCN1C(=O)C=C
• InChI: InChI=1S/C32H36FN7O2/c1-5-27(41)40-15-14-39(18-22(40)16-34-3)31-26-17-35-29(25-10-6-9-23-20(2)11-12-24(23)25)28(33)30(26)36-32(37-31)42-19-21-8-7-13-38(21)4/h5-6,9-10,17,20-22H,1,7-8,11-16,18-19H2,2,4H3/t20?,21-,22-/m0/s1
• InChIKey: SEQFLQJXJNLOFE-QIFDKBNDSA-N
• XLogP: 4.48
• TPSA: 79.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.69
LogP ≤ 5	4.48
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-[8-fluoro-7-(1-methyl-2,3-dihydro-1H-inden-4-yl)-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-[8-fluoro-7-(1-methyl-2,3-dihydro-1H-inden-4-yl)-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 171412121) is 1-[(2R)-4-[8-fluoro-7-(1-methyl-2,3-dihydro-1H-inden-4-yl)-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-[8-fluoro-7-(1-methyl-2,3-dihydro-1H-inden-4-yl)-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-[8-fluoro-7-(1-methyl-2,3-dihydro-1H-inden-4-yl)-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(-c4cccc5c4CCC5C)ncc23)CCN1C(=O)C=C.

What is the InChIKey of 1-[(2R)-4-[8-fluoro-7-(1-methyl-2,3-dihydro-1H-inden-4-yl)-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 SEQFLQJXJNLOFE-QIFDKBNDSA-N. The full InChI is InChI=1S/C32H36FN7O2/c1-5-27(41)40-15-14-39(18-22(40)16-34-3)31-26-17-35-29(25-10-6-9-23-20(2)11-12-24(23)25)28(33)30(26)36-32(37-31)42-19-21-8-7-13-38(21)4/h5-6,9-10,17,20-22H,1,7-8,11-16,18-19H2,2,4H3/t20?,21-,22-/m0/s1.

What are the key properties of 1-[(2R)-4-[8-fluoro-7-(1-methyl-2,3-dihydro-1H-inden-4-yl)-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-[8-fluoro-7-(1-methyl-2,3-dihydro-1H-inden-4-yl)-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 569.69 g/mol, XLogP of 4.48, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[8-fluoro-7-(1-methyl-2,3-dihydro-1H-inden-4-yl)-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 171412121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).