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

C34H36ClF2N7O3 — CID 172552074

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

tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-2-carboxylate (PubChem CID 172552074) has the molecular formula C34H36ClF2N7O3 and a molecular weight of 664.16 g/mol. Its IUPAC name is tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-2-carboxylate
• PubChem CID: 172552074
• Molecular Formula: C34H36ClF2N7O3
• Molecular Weight: 664.16 g/mol
• Exact Mass: 663.25
• IUPAC Name: tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-2-carboxylate
• SMILES: CN1C[C@H](F)C[C@H]1COc1nc(N2CCN[C@](CC#N)(C(=O)OC(C)(C)C)C2)c2cnc(-c3cccc4cccc(Cl)c34)c(F)c2n1
• InChI: InChI=1S/C34H36ClF2N7O3/c1-33(2,3)47-31(45)34(11-12-38)19-44(14-13-40-34)30-24-16-39-28(23-9-5-7-20-8-6-10-25(35)26(20)23)27(37)29(24)41-32(42-30)46-18-22-15-21(36)17-43(22)4/h5-10,16,21-22,40H,11,13-15,17-19H2,1-4H3/t21-,22+,34+/m1/s1
• InChIKey: TZXKYNQZXGPELV-OANFSVNESA-N
• XLogP: 5.46
• TPSA: 116.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.16
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-2-carboxylate (CID 172552074) is tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-2-carboxylate.

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

The canonical SMILES for tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-2-carboxylate is CN1C[C@H](F)C[C@H]1COc1nc(N2CCN[C@](CC#N)(C(=O)OC(C)(C)C)C2)c2cnc(-c3cccc4cccc(Cl)c34)c(F)c2n1.

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

The InChIKey is TZXKYNQZXGPELV-OANFSVNESA-N. The full InChI is InChI=1S/C34H36ClF2N7O3/c1-33(2,3)47-31(45)34(11-12-38)19-44(14-13-40-34)30-24-16-39-28(23-9-5-7-20-8-6-10-25(35)26(20)23)27(37)29(24)41-32(42-30)46-18-22-15-21(36)17-43(22)4/h5-10,16,21-22,40H,11,13-15,17-19H2,1-4H3/t21-,22+,34+/m1/s1.

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

tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-2-carboxylate has a molecular weight of 664.16 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-2-carboxylate is sourced from PubChem (CID 172552074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).