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]-3,3-difluoropiperidine-1-carboxylate

C33H39F2N9O5 — CID 142561826

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]-3,3-difluoropiperidine-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]-3,3-difluoropiperidine-1-carboxylate (PubChem CID 142561826) has the molecular formula C33H39F2N9O5 and a molecular weight of 679.73 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]-3,3-difluoropiperidine-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]-3,3-difluoropiperidine-1-carboxylate
• PubChem CID: 142561826
• Molecular Formula: C33H39F2N9O5
• Molecular Weight: 679.73 g/mol
• Exact Mass: 679.30
• 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]-3,3-difluoropiperidine-1-carboxylate
• SMILES: COc1nc(Nc2nccc(-c3cc(C#N)c(OC4CCN(C(=O)OC(C)(C)C)CC4(F)F)cn3)n2)ccc1N1CCN(C2COC2)CC1
• InChI: InChI=1S/C33H39F2N9O5/c1-32(2,3)49-31(45)44-10-8-27(33(34,35)20-44)48-26-17-38-24(15-21(26)16-36)23-7-9-37-30(39-23)41-28-6-5-25(29(40-28)46-4)43-13-11-42(12-14-43)22-18-47-19-22/h5-7,9,15,17,22,27H,8,10-14,18-20H2,1-4H3,(H,37,39,40,41)
• InChIKey: ZFPSESZZELZJTO-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-[[4-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-[[4-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 142561826) 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]-3,3-difluoropiperidine-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]-3,3-difluoropiperidine-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]-3,3-difluoropiperidine-1-carboxylate is COc1nc(Nc2nccc(-c3cc(C#N)c(OC4CCN(C(=O)OC(C)(C)C)CC4(F)F)cn3)n2)ccc1N1CCN(C2COC2)CC1.

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]-3,3-difluoropiperidine-1-carboxylate?

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

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]-3,3-difluoropiperidine-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]-3,3-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-[[4-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 142561826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).