tert-butyl 4-[2-cyano-4-[5-fluoro-2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate

C34H39F3N8O5 — CID 138561127

About tert-butyl 4-[2-cyano-4-[5-fluoro-2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate

tert-butyl 4-[2-cyano-4-[5-fluoro-2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate (PubChem CID 138561127) has the molecular formula C34H39F3N8O5 and a molecular weight of 696.73 g/mol. Its IUPAC name is tert-butyl 4-[2-cyano-4-[5-fluoro-2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-cyano-4-[5-fluoro-2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate
• PubChem CID: 138561127
• Molecular Formula: C34H39F3N8O5
• Molecular Weight: 696.73 g/mol
• Exact Mass: 696.30
• IUPAC Name: tert-butyl 4-[2-cyano-4-[5-fluoro-2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate
• SMILES: COc1nc(Nc2ncc(F)c(-c3ccc(OC4CCN(C(=O)OC(C)(C)C)CC4(F)F)c(C#N)c3)n2)ccc1N1CCN(C2COC2)CC1
• InChI: InChI=1S/C34H39F3N8O5/c1-33(2,3)50-32(46)45-10-9-27(34(36,37)20-45)49-26-7-5-21(15-22(26)16-38)29-24(35)17-39-31(42-29)41-28-8-6-25(30(40-28)47-4)44-13-11-43(12-14-44)23-18-48-19-23/h5-8,15,17,23,27H,9-14,18-20H2,1-4H3,(H,39,40,41,42)
• InChIKey: GHINAUZQESOSBJ-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 138.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.73
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[2-cyano-4-[5-fluoro-2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate (CID 138561127) is tert-butyl 4-[2-cyano-4-[5-fluoro-2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[2-cyano-4-[5-fluoro-2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate is COc1nc(Nc2ncc(F)c(-c3ccc(OC4CCN(C(=O)OC(C)(C)C)CC4(F)F)c(C#N)c3)n2)ccc1N1CCN(C2COC2)CC1.

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

The InChIKey is GHINAUZQESOSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39F3N8O5/c1-33(2,3)50-32(46)45-10-9-27(34(36,37)20-45)49-26-7-5-21(15-22(26)16-38)29-24(35)17-39-31(42-29)41-28-8-6-25(30(40-28)47-4)44-13-11-43(12-14-44)23-18-48-19-23/h5-8,15,17,23,27H,9-14,18-20H2,1-4H3,(H,39,40,41,42).

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

tert-butyl 4-[2-cyano-4-[5-fluoro-2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate has a molecular weight of 696.73 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-cyano-4-[5-fluoro-2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate is sourced from PubChem (CID 138561127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).