tert-butyl (4S)-4-[2-cyano-4-[2-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate

C35H40F2N6O4 — CID 138561068

About tert-butyl (4S)-4-[2-cyano-4-[2-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate

tert-butyl (4S)-4-[2-cyano-4-[2-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate (PubChem CID 138561068) has the molecular formula C35H40F2N6O4 and a molecular weight of 646.74 g/mol. Its IUPAC name is tert-butyl (4S)-4-[2-cyano-4-[2-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4S)-4-[2-cyano-4-[2-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate
• PubChem CID: 138561068
• Molecular Formula: C35H40F2N6O4
• Molecular Weight: 646.74 g/mol
• Exact Mass: 646.31
• IUPAC Name: tert-butyl (4S)-4-[2-cyano-4-[2-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC[C@H](Oc2ccc(-c3ccnc(Nc4ccc(C5CCN(C6COC6)CC5)cc4)n3)cc2C#N)C(F)(F)C1
• InChI: InChI=1S/C35H40F2N6O4/c1-34(2,3)47-33(44)43-17-13-31(35(36,37)22-43)46-30-9-6-25(18-26(30)19-38)29-10-14-39-32(41-29)40-27-7-4-23(5-8-27)24-11-15-42(16-12-24)28-20-45-21-28/h4-10,14,18,24,28,31H,11-13,15-17,20-22H2,1-3H3,(H,39,40,41)/t31-/m0/s1
• InChIKey: ABPVCWROWBSSHI-HKBQPEDESA-N
• XLogP: 6.36
• TPSA: 112.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.74
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[2-cyano-4-[2-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate?

The IUPAC name of tert-butyl (4S)-4-[2-cyano-4-[2-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate (CID 138561068) is tert-butyl (4S)-4-[2-cyano-4-[2-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (4S)-4-[2-cyano-4-[2-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate?

The canonical SMILES for tert-butyl (4S)-4-[2-cyano-4-[2-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](Oc2ccc(-c3ccnc(Nc4ccc(C5CCN(C6COC6)CC5)cc4)n3)cc2C#N)C(F)(F)C1.

What is the InChIKey of tert-butyl (4S)-4-[2-cyano-4-[2-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate?

The InChIKey is ABPVCWROWBSSHI-HKBQPEDESA-N. The full InChI is InChI=1S/C35H40F2N6O4/c1-34(2,3)47-33(44)43-17-13-31(35(36,37)22-43)46-30-9-6-25(18-26(30)19-38)29-10-14-39-32(41-29)40-27-7-4-23(5-8-27)24-11-15-42(16-12-24)28-20-45-21-28/h4-10,14,18,24,28,31H,11-13,15-17,20-22H2,1-3H3,(H,39,40,41)/t31-/m0/s1.

What are the key properties of tert-butyl (4S)-4-[2-cyano-4-[2-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate?

tert-butyl (4S)-4-[2-cyano-4-[2-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate has a molecular weight of 646.74 g/mol, XLogP of 6.36, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-4-[2-cyano-4-[2-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate is sourced from PubChem (CID 138561068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).