tert-butyl 4-[[2-[2-chloro-5-(methoxymethoxy)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-3,3-difluoropiperidine-1-carboxylate

C28H34ClF2N5O5 — CID 90425697

About tert-butyl 4-[[2-[2-chloro-5-(methoxymethoxy)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-3,3-difluoropiperidine-1-carboxylate

tert-butyl 4-[[2-[2-chloro-5-(methoxymethoxy)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-3,3-difluoropiperidine-1-carboxylate (PubChem CID 90425697) has the molecular formula C28H34ClF2N5O5 and a molecular weight of 594.06 g/mol. Its IUPAC name is tert-butyl 4-[[2-[2-chloro-5-(methoxymethoxy)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-3,3-difluoropiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[2-[2-chloro-5-(methoxymethoxy)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-3,3-difluoropiperidine-1-carboxylate
• PubChem CID: 90425697
• Molecular Formula: C28H34ClF2N5O5
• Molecular Weight: 594.06 g/mol
• Exact Mass: 593.22
• IUPAC Name: tert-butyl 4-[[2-[2-chloro-5-(methoxymethoxy)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-3,3-difluoropiperidine-1-carboxylate
• SMILES: COCOc1ccc(Cl)c(-c2nc(NC3CCN(C(=O)OC(C)(C)C)CC3(F)F)c(C)c(-c3c(C)noc3C)n2)c1
• InChI: InChI=1S/C28H34ClF2N5O5/c1-15-23(22-16(2)35-41-17(22)3)33-25(19-12-18(39-14-38-7)8-9-20(19)29)34-24(15)32-21-10-11-36(13-28(21,30)31)26(37)40-27(4,5)6/h8-9,12,21H,10-11,13-14H2,1-7H3,(H,32,33,34)
• InChIKey: SCVOYUORVAWEPI-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 111.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.06
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[2-chloro-5-(methoxymethoxy)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-3,3-difluoropiperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[2-[2-chloro-5-(methoxymethoxy)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-3,3-difluoropiperidine-1-carboxylate (CID 90425697) is tert-butyl 4-[[2-[2-chloro-5-(methoxymethoxy)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-3,3-difluoropiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[2-[2-chloro-5-(methoxymethoxy)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-3,3-difluoropiperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[2-[2-chloro-5-(methoxymethoxy)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-3,3-difluoropiperidine-1-carboxylate is COCOc1ccc(Cl)c(-c2nc(NC3CCN(C(=O)OC(C)(C)C)CC3(F)F)c(C)c(-c3c(C)noc3C)n2)c1.

What is the InChIKey of tert-butyl 4-[[2-[2-chloro-5-(methoxymethoxy)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-3,3-difluoropiperidine-1-carboxylate?

The InChIKey is SCVOYUORVAWEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClF2N5O5/c1-15-23(22-16(2)35-41-17(22)3)33-25(19-12-18(39-14-38-7)8-9-20(19)29)34-24(15)32-21-10-11-36(13-28(21,30)31)26(37)40-27(4,5)6/h8-9,12,21H,10-11,13-14H2,1-7H3,(H,32,33,34).

What are the key properties of tert-butyl 4-[[2-[2-chloro-5-(methoxymethoxy)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-3,3-difluoropiperidine-1-carboxylate?

tert-butyl 4-[[2-[2-chloro-5-(methoxymethoxy)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-3,3-difluoropiperidine-1-carboxylate has a molecular weight of 594.06 g/mol, XLogP of 6.42, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[2-[2-chloro-5-(methoxymethoxy)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-3,3-difluoropiperidine-1-carboxylate is sourced from PubChem (CID 90425697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).