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

C34H36ClF2N7O3 — CID 155630087

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

tert-butyl (2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-1-ethylazetidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate (PubChem CID 155630087) has the molecular formula C34H36ClF2N7O3 and a molecular weight of 664.16 g/mol. Its IUPAC name is tert-butyl (2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-1-ethylazetidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-1-ethylazetidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
• PubChem CID: 155630087
• Molecular Formula: C34H36ClF2N7O3
• Molecular Weight: 664.16 g/mol
• Exact Mass: 663.25
• IUPAC Name: tert-butyl (2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-1-ethylazetidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
• SMILES: [C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCN3CC)nc3c(F)c(-c4cccc5ccc(F)c(Cl)c45)ncc23)CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C34H36ClF2N7O3/c1-6-42-13-12-21(42)19-46-32-40-30-24(17-39-29(28(30)37)23-9-7-8-20-10-11-25(36)27(35)26(20)23)31(41-32)43-14-15-44(22(18-43)16-38-5)33(45)47-34(2,3)4/h7-11,17,21-22H,6,12-16,18-19H2,1-4H3/t21-,22-/m0/s1
• InChIKey: LUINTWHYDIGRFG-VXKWHMMOSA-N
• XLogP: 6.59
• TPSA: 88.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.16
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl (2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-1-ethylazetidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate (CID 155630087) is tert-butyl (2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-1-ethylazetidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate.

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

The canonical SMILES for tert-butyl (2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-1-ethylazetidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate is [C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCN3CC)nc3c(F)c(-c4cccc5ccc(F)c(Cl)c45)ncc23)CCN1C(=O)OC(C)(C)C.

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

The InChIKey is LUINTWHYDIGRFG-VXKWHMMOSA-N. The full InChI is InChI=1S/C34H36ClF2N7O3/c1-6-42-13-12-21(42)19-46-32-40-30-24(17-39-29(28(30)37)23-9-7-8-20-10-11-25(36)27(35)26(20)23)31(41-32)43-14-15-44(22(18-43)16-38-5)33(45)47-34(2,3)4/h7-11,17,21-22H,6,12-16,18-19H2,1-4H3/t21-,22-/m0/s1.

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

tert-butyl (2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-1-ethylazetidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate has a molecular weight of 664.16 g/mol, XLogP of 6.59, 7 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-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-1-ethylazetidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate is sourced from PubChem (CID 155630087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).