tert-butyl (2R)-4-[7-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate

C24H31ClFN7O3 — CID 155630129

About tert-butyl (2R)-4-[7-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate

tert-butyl (2R)-4-[7-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate (PubChem CID 155630129) has the molecular formula C24H31ClFN7O3 and a molecular weight of 520.01 g/mol. Its IUPAC name is tert-butyl (2R)-4-[7-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-4-[7-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
• PubChem CID: 155630129
• Molecular Formula: C24H31ClFN7O3
• Molecular Weight: 520.01 g/mol
• Exact Mass: 519.22
• IUPAC Name: tert-butyl (2R)-4-[7-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
• SMILES: [C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c(F)c(Cl)ncc23)CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C24H31ClFN7O3/c1-24(2,3)36-23(34)33-10-9-32(13-16(33)11-27-4)21-17-12-28-20(25)18(26)19(17)29-22(30-21)35-14-15-7-6-8-31(15)5/h12,15-16H,6-11,13-14H2,1-3,5H3/t15-,16-/m0/s1
• InChIKey: LKAFSJCKSSGATE-HOTGVXAUSA-N
• XLogP: 3.64
• TPSA: 88.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.01
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[7-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate?

The IUPAC name of tert-butyl (2R)-4-[7-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate (CID 155630129) is tert-butyl (2R)-4-[7-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R)-4-[7-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2R)-4-[7-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate is [C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c(F)c(Cl)ncc23)CCN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2R)-4-[7-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate?

The InChIKey is LKAFSJCKSSGATE-HOTGVXAUSA-N. The full InChI is InChI=1S/C24H31ClFN7O3/c1-24(2,3)36-23(34)33-10-9-32(13-16(33)11-27-4)21-17-12-28-20(25)18(26)19(17)29-22(30-21)35-14-15-7-6-8-31(15)5/h12,15-16H,6-11,13-14H2,1-3,5H3/t15-,16-/m0/s1.

What are the key properties of tert-butyl (2R)-4-[7-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate?

tert-butyl (2R)-4-[7-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate has a molecular weight of 520.01 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-4-[7-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate is sourced from PubChem (CID 155630129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).