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

C33H39F2N9O5 — CID 138576503

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

tert-butyl 4-[[2-cyano-6-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-3-pyridinyl]oxy]-3,3-difluoropiperidine-1-carboxylate (PubChem CID 138576503) has the molecular formula C33H39F2N9O5 and a molecular weight of 679.73 g/mol. Its IUPAC name is tert-butyl 4-[[2-cyano-6-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-3-pyridinyl]oxy]-3,3-difluoropiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[2-cyano-6-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-3-pyridinyl]oxy]-3,3-difluoropiperidine-1-carboxylate
• PubChem CID: 138576503
• Molecular Formula: C33H39F2N9O5
• Molecular Weight: 679.73 g/mol
• Exact Mass: 679.30
• IUPAC Name: tert-butyl 4-[[2-cyano-6-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-3-pyridinyl]oxy]-3,3-difluoropiperidine-1-carboxylate
• SMILES: COc1nc(Nc2nccc(-c3ccc(OC4CCN(C(=O)OC(C)(C)C)CC4(F)F)c(C#N)n3)n2)ccc1N1CCN(C2COC2)CC1
• InChI: InChI=1S/C33H39F2N9O5/c1-32(2,3)49-31(45)44-12-10-27(33(34,35)20-44)48-26-7-5-22(38-24(26)17-36)23-9-11-37-30(39-23)41-28-8-6-25(29(40-28)46-4)43-15-13-42(14-16-43)21-18-47-19-21/h5-9,11,21,27H,10,12-16,18-20H2,1-4H3,(H,37,39,40,41)
• InChIKey: RZYDGBBIVXFCQS-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 151.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.73
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[[2-cyano-6-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-3-pyridinyl]oxy]-3,3-difluoropiperidine-1-carboxylate (CID 138576503) is tert-butyl 4-[[2-cyano-6-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-3-pyridinyl]oxy]-3,3-difluoropiperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[[2-cyano-6-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-3-pyridinyl]oxy]-3,3-difluoropiperidine-1-carboxylate is COc1nc(Nc2nccc(-c3ccc(OC4CCN(C(=O)OC(C)(C)C)CC4(F)F)c(C#N)n3)n2)ccc1N1CCN(C2COC2)CC1.

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

The InChIKey is RZYDGBBIVXFCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F2N9O5/c1-32(2,3)49-31(45)44-12-10-27(33(34,35)20-44)48-26-7-5-22(38-24(26)17-36)23-9-11-37-30(39-23)41-28-8-6-25(29(40-28)46-4)43-15-13-42(14-16-43)21-18-47-19-21/h5-9,11,21,27H,10,12-16,18-20H2,1-4H3,(H,37,39,40,41).

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

tert-butyl 4-[[2-cyano-6-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-3-pyridinyl]oxy]-3,3-difluoropiperidine-1-carboxylate has a molecular weight of 679.73 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[2-cyano-6-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-3-pyridinyl]oxy]-3,3-difluoropiperidine-1-carboxylate is sourced from PubChem (CID 138576503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).