2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid;propan-1-amine

C28H41FN4O6S — CID 44595891

About 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid;propan-1-amine

2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid;propan-1-amine (PubChem CID 44595891) has the molecular formula C28H41FN4O6S and a molecular weight of 580.72 g/mol. Its IUPAC name is 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid;propan-1-amine.

Molecular Properties

• Compound Name: 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid;propan-1-amine
• PubChem CID: 44595891
• Molecular Formula: C28H41FN4O6S
• Molecular Weight: 580.72 g/mol
• Exact Mass: 580.27
• IUPAC Name: 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid;propan-1-amine
• SMILES: CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@H](CC(=O)O)OC(C)(C)O1.CCCN
• InChI: InChI=1S/C25H32FN3O6S.C3H9N/c1-15(2)22-20(12-11-18-13-19(14-21(30)31)35-25(3,4)34-18)23(16-7-9-17(26)10-8-16)28-24(27-22)29(5)36(6,32)33;1-2-3-4/h7-12,15,18-19H,13-14H2,1-6H3,(H,30,31);2-4H2,1H3/b12-11+;/t18-,19-;/m1./s1
• InChIKey: PJOHZFLLXNMOOS-NRFPMOEYSA-N
• XLogP: 4.56
• TPSA: 144.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.72
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid;propan-1-amine?

The IUPAC name of 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid;propan-1-amine (CID 44595891) is 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid;propan-1-amine.

What is the SMILES notation for 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid;propan-1-amine?

The canonical SMILES for 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid;propan-1-amine is CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@H](CC(=O)O)OC(C)(C)O1.CCCN.

What is the InChIKey of 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid;propan-1-amine?

The InChIKey is PJOHZFLLXNMOOS-NRFPMOEYSA-N. The full InChI is InChI=1S/C25H32FN3O6S.C3H9N/c1-15(2)22-20(12-11-18-13-19(14-21(30)31)35-25(3,4)34-18)23(16-7-9-17(26)10-8-16)28-24(27-22)29(5)36(6,32)33;1-2-3-4/h7-12,15,18-19H,13-14H2,1-6H3,(H,30,31);2-4H2,1H3/b12-11+;/t18-,19-;/m1./s1.

What are the key properties of 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid;propan-1-amine?

2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid;propan-1-amine has a molecular weight of 580.72 g/mol, XLogP of 4.56, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid;propan-1-amine is sourced from PubChem (CID 44595891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).