tert-butyl 4-[[4-cyano-6-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-3-pyridinyl]oxy]-3-ethenyl-3-fluoropiperidine-1-carboxylate

C35H42FN9O5 — CID 138576899

About tert-butyl 4-[[4-cyano-6-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-3-pyridinyl]oxy]-3-ethenyl-3-fluoropiperidine-1-carboxylate

tert-butyl 4-[[4-cyano-6-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-3-pyridinyl]oxy]-3-ethenyl-3-fluoropiperidine-1-carboxylate (PubChem CID 138576899) has the molecular formula C35H42FN9O5 and a molecular weight of 687.78 g/mol. Its IUPAC name is tert-butyl 4-[[4-cyano-6-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-3-pyridinyl]oxy]-3-ethenyl-3-fluoropiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[4-cyano-6-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-3-pyridinyl]oxy]-3-ethenyl-3-fluoropiperidine-1-carboxylate
• PubChem CID: 138576899
• Molecular Formula: C35H42FN9O5
• Molecular Weight: 687.78 g/mol
• Exact Mass: 687.33
• IUPAC Name: tert-butyl 4-[[4-cyano-6-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-3-pyridinyl]oxy]-3-ethenyl-3-fluoropiperidine-1-carboxylate
• SMILES: C=CC1(F)CN(C(=O)OC(C)(C)C)CCC1Oc1cnc(-c2ccnc(Nc3ccc(N4CCN(C5COC5)CC4)c(OC)n3)n2)cc1C#N
• InChI: InChI=1S/C35H42FN9O5/c1-6-35(36)22-45(33(46)50-34(2,3)4)12-10-29(35)49-28-19-39-26(17-23(28)18-37)25-9-11-38-32(40-25)42-30-8-7-27(31(41-30)47-5)44-15-13-43(14-16-44)24-20-48-21-24/h6-9,11,17,19,24,29H,1,10,12-16,20-22H2,2-5H3,(H,38,40,41,42)
• InChIKey: NSEXWIGZUPAGKU-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 151.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.78
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-cyano-6-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-3-pyridinyl]oxy]-3-ethenyl-3-fluoropiperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[4-cyano-6-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-3-pyridinyl]oxy]-3-ethenyl-3-fluoropiperidine-1-carboxylate (CID 138576899) is tert-butyl 4-[[4-cyano-6-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-3-pyridinyl]oxy]-3-ethenyl-3-fluoropiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[4-cyano-6-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-3-pyridinyl]oxy]-3-ethenyl-3-fluoropiperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[4-cyano-6-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-3-pyridinyl]oxy]-3-ethenyl-3-fluoropiperidine-1-carboxylate is C=CC1(F)CN(C(=O)OC(C)(C)C)CCC1Oc1cnc(-c2ccnc(Nc3ccc(N4CCN(C5COC5)CC4)c(OC)n3)n2)cc1C#N.

What is the InChIKey of tert-butyl 4-[[4-cyano-6-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-3-pyridinyl]oxy]-3-ethenyl-3-fluoropiperidine-1-carboxylate?

The InChIKey is NSEXWIGZUPAGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42FN9O5/c1-6-35(36)22-45(33(46)50-34(2,3)4)12-10-29(35)49-28-19-39-26(17-23(28)18-37)25-9-11-38-32(40-25)42-30-8-7-27(31(41-30)47-5)44-15-13-43(14-16-44)24-20-48-21-24/h6-9,11,17,19,24,29H,1,10,12-16,20-22H2,2-5H3,(H,38,40,41,42).

What are the key properties of tert-butyl 4-[[4-cyano-6-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-3-pyridinyl]oxy]-3-ethenyl-3-fluoropiperidine-1-carboxylate?

tert-butyl 4-[[4-cyano-6-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-3-pyridinyl]oxy]-3-ethenyl-3-fluoropiperidine-1-carboxylate has a molecular weight of 687.78 g/mol, XLogP of 4.36, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[4-cyano-6-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-3-pyridinyl]oxy]-3-ethenyl-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 138576899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).