2-[[6-[3-[4-(1,1-difluoroethoxy)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentanamide;methyl 2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetate

C50H58F6N8O5 — CID 159348633

About 2-[[6-[3-[4-(1,1-difluoroethoxy)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentanamide;methyl 2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetate

2-[[6-[3-[4-(1,1-difluoroethoxy)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentanamide;methyl 2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetate (PubChem CID 159348633) has the molecular formula C50H58F6N8O5 and a molecular weight of 965.05 g/mol. Its IUPAC name is 2-[[6-[3-[4-(1,1-difluoroethoxy)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentanamide;methyl 2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetate.

Molecular Properties

• Compound Name: 2-[[6-[3-[4-(1,1-difluoroethoxy)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentanamide;methyl 2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetate
• PubChem CID: 159348633
• Molecular Formula: C50H58F6N8O5
• Molecular Weight: 965.05 g/mol
• Exact Mass: 964.44
• IUPAC Name: 2-[[6-[3-[4-(1,1-difluoroethoxy)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentanamide;methyl 2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetate
• SMILES: CC(C)(C)CC(Nc1ncnc(N2CCOCC2c2ccc(OC(C)(F)F)cc2)c1F)C(N)=O.COC(=O)Cc1ccc(CCc2ncnc(N3CCCC3c3ccc(C(C)(F)F)cc3)c2F)cc1
• InChI: InChI=1S/C27H28F3N3O2.C23H30F3N5O3/c1-27(29,30)21-12-10-20(11-13-21)23-4-3-15-33(23)26-25(28)22(31-17-32-26)14-9-18-5-7-19(8-6-18)16-24(34)35-2;1-22(2,3)11-16(19(27)32)30-20-18(24)21(29-13-28-20)31-9-10-33-12-17(31)14-5-7-15(8-6-14)34-23(4,25)26/h5-8,10-13,17,23H,3-4,9,14-16H2,1-2H3;5-8,13,16-17H,9-12H2,1-4H3,(H2,27,32)(H,28,29,30)
• InChIKey: LHAWAQQCLGCJPE-UHFFFAOYSA-N
• XLogP: 9.46
• TPSA: 157.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	965.05
LogP ≤ 5	9.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[3-[4-(1,1-difluoroethoxy)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentanamide;methyl 2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetate?

The IUPAC name of 2-[[6-[3-[4-(1,1-difluoroethoxy)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentanamide;methyl 2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetate (CID 159348633) is 2-[[6-[3-[4-(1,1-difluoroethoxy)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentanamide;methyl 2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetate.

What is the SMILES notation for 2-[[6-[3-[4-(1,1-difluoroethoxy)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentanamide;methyl 2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetate?

The canonical SMILES for 2-[[6-[3-[4-(1,1-difluoroethoxy)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentanamide;methyl 2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetate is CC(C)(C)CC(Nc1ncnc(N2CCOCC2c2ccc(OC(C)(F)F)cc2)c1F)C(N)=O.COC(=O)Cc1ccc(CCc2ncnc(N3CCCC3c3ccc(C(C)(F)F)cc3)c2F)cc1.

What is the InChIKey of 2-[[6-[3-[4-(1,1-difluoroethoxy)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentanamide;methyl 2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetate?

The InChIKey is LHAWAQQCLGCJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N3O2.C23H30F3N5O3/c1-27(29,30)21-12-10-20(11-13-21)23-4-3-15-33(23)26-25(28)22(31-17-32-26)14-9-18-5-7-19(8-6-18)16-24(34)35-2;1-22(2,3)11-16(19(27)32)30-20-18(24)21(29-13-28-20)31-9-10-33-12-17(31)14-5-7-15(8-6-14)34-23(4,25)26/h5-8,10-13,17,23H,3-4,9,14-16H2,1-2H3;5-8,13,16-17H,9-12H2,1-4H3,(H2,27,32)(H,28,29,30).

What are the key properties of 2-[[6-[3-[4-(1,1-difluoroethoxy)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentanamide;methyl 2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetate?

2-[[6-[3-[4-(1,1-difluoroethoxy)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentanamide;methyl 2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetate has a molecular weight of 965.05 g/mol, XLogP of 9.46, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[3-[4-(1,1-difluoroethoxy)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentanamide;methyl 2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetate is sourced from PubChem (CID 159348633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).