tert-butyl 4-[2-cyano-5-methyl-4-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate

C35H41F2N7O4 — CID 138576506

About tert-butyl 4-[2-cyano-5-methyl-4-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate

tert-butyl 4-[2-cyano-5-methyl-4-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate (PubChem CID 138576506) has the molecular formula C35H41F2N7O4 and a molecular weight of 661.75 g/mol. Its IUPAC name is tert-butyl 4-[2-cyano-5-methyl-4-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-cyano-5-methyl-4-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate
• PubChem CID: 138576506
• Molecular Formula: C35H41F2N7O4
• Molecular Weight: 661.75 g/mol
• Exact Mass: 661.32
• IUPAC Name: tert-butyl 4-[2-cyano-5-methyl-4-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate
• SMILES: Cc1cc(OC2CCN(C(=O)OC(C)(C)C)CC2(F)F)c(C#N)cc1-c1ccnc(Nc2ccc(N3CCN(C4COC4)CC3)cc2)n1
• InChI: InChI=1S/C35H41F2N7O4/c1-23-17-30(47-31-10-12-44(22-35(31,36)37)33(45)48-34(2,3)4)24(19-38)18-28(23)29-9-11-39-32(41-29)40-25-5-7-26(8-6-25)42-13-15-43(16-14-42)27-20-46-21-27/h5-9,11,17-18,27,31H,10,12-16,20-22H2,1-4H3,(H,39,40,41)
• InChIKey: ISEGPDOTGWPTLE-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 116.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.75
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[2-cyano-5-methyl-4-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate (CID 138576506) is tert-butyl 4-[2-cyano-5-methyl-4-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[2-cyano-5-methyl-4-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate is Cc1cc(OC2CCN(C(=O)OC(C)(C)C)CC2(F)F)c(C#N)cc1-c1ccnc(Nc2ccc(N3CCN(C4COC4)CC3)cc2)n1.

What is the InChIKey of tert-butyl 4-[2-cyano-5-methyl-4-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate?

The InChIKey is ISEGPDOTGWPTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41F2N7O4/c1-23-17-30(47-31-10-12-44(22-35(31,36)37)33(45)48-34(2,3)4)24(19-38)18-28(23)29-9-11-39-32(41-29)40-25-5-7-26(8-6-25)42-13-15-43(16-14-42)27-20-46-21-27/h5-9,11,17-18,27,31H,10,12-16,20-22H2,1-4H3,(H,39,40,41).

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

tert-butyl 4-[2-cyano-5-methyl-4-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate has a molecular weight of 661.75 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-cyano-5-methyl-4-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate is sourced from PubChem (CID 138576506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).