cis-tert-butyl (1R,3S)-3-[[5-fluoro-4-[3-(2-oxopiperidin-1-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate

C26H33FN4O3 — CID 172591290

About cis-tert-butyl (1R,3S)-3-[[5-fluoro-4-[3-(2-oxopiperidin-1-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate

cis-tert-butyl (1R,3S)-3-[[5-fluoro-4-[3-(2-oxopiperidin-1-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate (PubChem CID 172591290) has the molecular formula C26H33FN4O3 and a molecular weight of 468.57 g/mol. Its IUPAC name is cis-tert-butyl (1R,3S)-3-[[5-fluoro-4-[3-(2-oxopiperidin-1-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: cis-tert-butyl (1R,3S)-3-[[5-fluoro-4-[3-(2-oxopiperidin-1-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate
• PubChem CID: 172591290
• Molecular Formula: C26H33FN4O3
• Molecular Weight: 468.57 g/mol
• Exact Mass: 468.25
• IUPAC Name: cis-tert-butyl (1R,3S)-3-[[5-fluoro-4-[3-(2-oxopiperidin-1-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate
• SMILES: CC(C)(C)OC(=O)[C@@H]1CCC[C@H](Nc2ncc(F)c(-c3cccc(N4CCCCC4=O)c3)n2)C1
• InChI: InChI=1S/C26H33FN4O3/c1-26(2,3)34-24(33)18-9-6-10-19(14-18)29-25-28-16-21(27)23(30-25)17-8-7-11-20(15-17)31-13-5-4-12-22(31)32/h7-8,11,15-16,18-19H,4-6,9-10,12-14H2,1-3H3,(H,28,29,30)/t18-,19+/m1/s1
• InChIKey: HKCIYNZMBNXNIF-MOPGFXCFSA-N
• XLogP: 5.11
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.57
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of cis-tert-butyl (1R,3S)-3-[[5-fluoro-4-[3-(2-oxopiperidin-1-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate?

The IUPAC name of cis-tert-butyl (1R,3S)-3-[[5-fluoro-4-[3-(2-oxopiperidin-1-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate (CID 172591290) is cis-tert-butyl (1R,3S)-3-[[5-fluoro-4-[3-(2-oxopiperidin-1-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate.

What is the SMILES notation for cis-tert-butyl (1R,3S)-3-[[5-fluoro-4-[3-(2-oxopiperidin-1-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate?

The canonical SMILES for cis-tert-butyl (1R,3S)-3-[[5-fluoro-4-[3-(2-oxopiperidin-1-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate is CC(C)(C)OC(=O)[C@@H]1CCC[C@H](Nc2ncc(F)c(-c3cccc(N4CCCCC4=O)c3)n2)C1.

What is the InChIKey of cis-tert-butyl (1R,3S)-3-[[5-fluoro-4-[3-(2-oxopiperidin-1-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate?

The InChIKey is HKCIYNZMBNXNIF-MOPGFXCFSA-N. The full InChI is InChI=1S/C26H33FN4O3/c1-26(2,3)34-24(33)18-9-6-10-19(14-18)29-25-28-16-21(27)23(30-25)17-8-7-11-20(15-17)31-13-5-4-12-22(31)32/h7-8,11,15-16,18-19H,4-6,9-10,12-14H2,1-3H3,(H,28,29,30)/t18-,19+/m1/s1.

What are the key properties of cis-tert-butyl (1R,3S)-3-[[5-fluoro-4-[3-(2-oxopiperidin-1-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate?

cis-tert-butyl (1R,3S)-3-[[5-fluoro-4-[3-(2-oxopiperidin-1-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate has a molecular weight of 468.57 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cis-tert-butyl (1R,3S)-3-[[5-fluoro-4-[3-(2-oxopiperidin-1-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 172591290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).