1-[(2R)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-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

C32H34FN7O2 — CID 171413538

About 1-[(2R)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-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-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-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 171413538) has the molecular formula C32H34FN7O2 and a molecular weight of 567.67 g/mol. Its IUPAC name is 1-[(2R)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-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-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-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: 171413538
• Molecular Formula: C32H34FN7O2
• Molecular Weight: 567.67 g/mol
• Exact Mass: 567.28
• IUPAC Name: 1-[(2R)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-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(-c4cccc5c4CC4CC54)ncc23)CCN1C(=O)C=C
• InChI: InChI=1S/C32H34FN7O2/c1-4-27(41)40-12-11-39(17-21(40)15-34-2)31-26-16-35-29(23-9-5-8-22-24-13-19(24)14-25(22)23)28(33)30(26)36-32(37-31)42-18-20-7-6-10-38(20)3/h4-5,8-9,16,19-21,24H,1,6-7,10-15,17-18H2,3H3/t19?,20-,21-,24?/m0/s1
• InChIKey: BTOXARNOZZQAAI-ZRDDSIGQSA-N
• XLogP: 4.09
• 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	567.67
LogP ≤ 5	4.09
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-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-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-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-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 171413538) is 1-[(2R)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-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-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-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-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-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(-c4cccc5c4CC4CC54)ncc23)CCN1C(=O)C=C.

What is the InChIKey of 1-[(2R)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-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 BTOXARNOZZQAAI-ZRDDSIGQSA-N. The full InChI is InChI=1S/C32H34FN7O2/c1-4-27(41)40-12-11-39(17-21(40)15-34-2)31-26-16-35-29(23-9-5-8-22-24-13-19(24)14-25(22)23)28(33)30(26)36-32(37-31)42-18-20-7-6-10-38(20)3/h4-5,8-9,16,19-21,24H,1,6-7,10-15,17-18H2,3H3/t19?,20-,21-,24?/m0/s1.

What are the key properties of 1-[(2R)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-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-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-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 567.67 g/mol, XLogP of 4.09, 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-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-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 171413538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).