tert-butyl (3S,4R)-4-[[5-carbamoyl-2-(pyrimidin-4-ylmethyl)-4-pyridinyl]amino]-3-fluoropiperidine-1-carboxylate

C21H27FN6O3 — CID 58440255

About tert-butyl (3S,4R)-4-[[5-carbamoyl-2-(pyrimidin-4-ylmethyl)-4-pyridinyl]amino]-3-fluoropiperidine-1-carboxylate

tert-butyl (3S,4R)-4-[[5-carbamoyl-2-(pyrimidin-4-ylmethyl)-4-pyridinyl]amino]-3-fluoropiperidine-1-carboxylate (PubChem CID 58440255) has the molecular formula C21H27FN6O3 and a molecular weight of 430.48 g/mol. Its IUPAC name is tert-butyl (3S,4R)-4-[[5-carbamoyl-2-(pyrimidin-4-ylmethyl)-4-pyridinyl]amino]-3-fluoropiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S,4R)-4-[[5-carbamoyl-2-(pyrimidin-4-ylmethyl)-4-pyridinyl]amino]-3-fluoropiperidine-1-carboxylate
• PubChem CID: 58440255
• Molecular Formula: C21H27FN6O3
• Molecular Weight: 430.48 g/mol
• Exact Mass: 430.21
• IUPAC Name: tert-butyl (3S,4R)-4-[[5-carbamoyl-2-(pyrimidin-4-ylmethyl)-4-pyridinyl]amino]-3-fluoropiperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(Nc2cc(Cc3ccncn3)ncc2C(N)=O)[C@@H](F)C1
• InChI: InChI=1S/C21H27FN6O3/c1-21(2,3)31-20(30)28-7-5-17(16(22)11-28)27-18-9-14(25-10-15(18)19(23)29)8-13-4-6-24-12-26-13/h4,6,9-10,12,16-17H,5,7-8,11H2,1-3H3,(H2,23,29)(H,25,27)/t16-,17?/m0/s1
• InChIKey: VEYJDGIXFUMGRR-BHWOMJMDSA-N
• XLogP: 2.32
• TPSA: 123.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.48
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-4-[[5-carbamoyl-2-(pyrimidin-4-ylmethyl)-4-pyridinyl]amino]-3-fluoropiperidine-1-carboxylate?

The IUPAC name of tert-butyl (3S,4R)-4-[[5-carbamoyl-2-(pyrimidin-4-ylmethyl)-4-pyridinyl]amino]-3-fluoropiperidine-1-carboxylate (CID 58440255) is tert-butyl (3S,4R)-4-[[5-carbamoyl-2-(pyrimidin-4-ylmethyl)-4-pyridinyl]amino]-3-fluoropiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S,4R)-4-[[5-carbamoyl-2-(pyrimidin-4-ylmethyl)-4-pyridinyl]amino]-3-fluoropiperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S,4R)-4-[[5-carbamoyl-2-(pyrimidin-4-ylmethyl)-4-pyridinyl]amino]-3-fluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2cc(Cc3ccncn3)ncc2C(N)=O)[C@@H](F)C1.

What is the InChIKey of tert-butyl (3S,4R)-4-[[5-carbamoyl-2-(pyrimidin-4-ylmethyl)-4-pyridinyl]amino]-3-fluoropiperidine-1-carboxylate?

The InChIKey is VEYJDGIXFUMGRR-BHWOMJMDSA-N. The full InChI is InChI=1S/C21H27FN6O3/c1-21(2,3)31-20(30)28-7-5-17(16(22)11-28)27-18-9-14(25-10-15(18)19(23)29)8-13-4-6-24-12-26-13/h4,6,9-10,12,16-17H,5,7-8,11H2,1-3H3,(H2,23,29)(H,25,27)/t16-,17?/m0/s1.

What are the key properties of tert-butyl (3S,4R)-4-[[5-carbamoyl-2-(pyrimidin-4-ylmethyl)-4-pyridinyl]amino]-3-fluoropiperidine-1-carboxylate?

tert-butyl (3S,4R)-4-[[5-carbamoyl-2-(pyrimidin-4-ylmethyl)-4-pyridinyl]amino]-3-fluoropiperidine-1-carboxylate has a molecular weight of 430.48 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S,4R)-4-[[5-carbamoyl-2-(pyrimidin-4-ylmethyl)-4-pyridinyl]amino]-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 58440255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).