tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-cyclopropylazetidin-2-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate

C35H37ClFN7O3 — CID 154643949

About tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-cyclopropylazetidin-2-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate

tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-cyclopropylazetidin-2-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate (PubChem CID 154643949) has the molecular formula C35H37ClFN7O3 and a molecular weight of 658.18 g/mol. Its IUPAC name is tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-cyclopropylazetidin-2-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-cyclopropylazetidin-2-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
• PubChem CID: 154643949
• Molecular Formula: C35H37ClFN7O3
• Molecular Weight: 658.18 g/mol
• Exact Mass: 657.26
• IUPAC Name: tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-cyclopropylazetidin-2-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2nc(OCC3CCN3C3CC3)nc3c(F)c(-c4cccc5cccc(Cl)c45)ncc23)C[C@@H]1CC#N
• InChI: InChI=1S/C35H37ClFN7O3/c1-35(2,3)47-34(45)44-17-16-42(19-23(44)12-14-38)32-26-18-39-30(25-8-4-6-21-7-5-9-27(36)28(21)25)29(37)31(26)40-33(41-32)46-20-24-13-15-43(24)22-10-11-22/h4-9,18,22-24H,10-13,15-17,19-20H2,1-3H3/t23-,24?/m0/s1
• InChIKey: YUXYMXUNNLDMAX-UXMRNZNESA-N
• XLogP: 6.59
• TPSA: 107.71 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.18
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-cyclopropylazetidin-2-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-cyclopropylazetidin-2-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate (CID 154643949) is tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-cyclopropylazetidin-2-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-cyclopropylazetidin-2-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-cyclopropylazetidin-2-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nc(OCC3CCN3C3CC3)nc3c(F)c(-c4cccc5cccc(Cl)c45)ncc23)C[C@@H]1CC#N.

What is the InChIKey of tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-cyclopropylazetidin-2-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?

The InChIKey is YUXYMXUNNLDMAX-UXMRNZNESA-N. The full InChI is InChI=1S/C35H37ClFN7O3/c1-35(2,3)47-34(45)44-17-16-42(19-23(44)12-14-38)32-26-18-39-30(25-8-4-6-21-7-5-9-27(36)28(21)25)29(37)31(26)40-33(41-32)46-20-24-13-15-43(24)22-10-11-22/h4-9,18,22-24H,10-13,15-17,19-20H2,1-3H3/t23-,24?/m0/s1.

What are the key properties of tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-cyclopropylazetidin-2-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?

tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-cyclopropylazetidin-2-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate has a molecular weight of 658.18 g/mol, XLogP of 6.59, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-cyclopropylazetidin-2-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate is sourced from PubChem (CID 154643949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).