N-[1-[2-[(2R)-2-(4-fluorophenyl)propyl]-6-(pyrazin-2-ylmethyl)pyrimidin-4-yl]azetidin-3-yl]ethanesulfonamide

C23H27FN6O2S — CID 58521815

About N-[1-[2-[(2R)-2-(4-fluorophenyl)propyl]-6-(pyrazin-2-ylmethyl)pyrimidin-4-yl]azetidin-3-yl]ethanesulfonamide

N-[1-[2-[(2R)-2-(4-fluorophenyl)propyl]-6-(pyrazin-2-ylmethyl)pyrimidin-4-yl]azetidin-3-yl]ethanesulfonamide (PubChem CID 58521815) has the molecular formula C23H27FN6O2S and a molecular weight of 470.57 g/mol. Its IUPAC name is N-[1-[2-[(2R)-2-(4-fluorophenyl)propyl]-6-(pyrazin-2-ylmethyl)pyrimidin-4-yl]azetidin-3-yl]ethanesulfonamide.

Molecular Properties

• Compound Name: N-[1-[2-[(2R)-2-(4-fluorophenyl)propyl]-6-(pyrazin-2-ylmethyl)pyrimidin-4-yl]azetidin-3-yl]ethanesulfonamide
• PubChem CID: 58521815
• Molecular Formula: C23H27FN6O2S
• Molecular Weight: 470.57 g/mol
• Exact Mass: 470.19
• IUPAC Name: N-[1-[2-[(2R)-2-(4-fluorophenyl)propyl]-6-(pyrazin-2-ylmethyl)pyrimidin-4-yl]azetidin-3-yl]ethanesulfonamide
• SMILES: CCS(=O)(=O)NC1CN(c2cc(Cc3cnccn3)nc(C[C@@H](C)c3ccc(F)cc3)n2)C1
• InChI: InChI=1S/C23H27FN6O2S/c1-3-33(31,32)29-21-14-30(15-21)23-12-19(11-20-13-25-8-9-26-20)27-22(28-23)10-16(2)17-4-6-18(24)7-5-17/h4-9,12-13,16,21,29H,3,10-11,14-15H2,1-2H3/t16-/m1/s1
• InChIKey: FVEXRTFCPZGVMN-MRXNPFEDSA-N
• XLogP: 2.47
• TPSA: 100.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.57
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[(2R)-2-(4-fluorophenyl)propyl]-6-(pyrazin-2-ylmethyl)pyrimidin-4-yl]azetidin-3-yl]ethanesulfonamide?

The IUPAC name of N-[1-[2-[(2R)-2-(4-fluorophenyl)propyl]-6-(pyrazin-2-ylmethyl)pyrimidin-4-yl]azetidin-3-yl]ethanesulfonamide (CID 58521815) is N-[1-[2-[(2R)-2-(4-fluorophenyl)propyl]-6-(pyrazin-2-ylmethyl)pyrimidin-4-yl]azetidin-3-yl]ethanesulfonamide.

What is the SMILES notation for N-[1-[2-[(2R)-2-(4-fluorophenyl)propyl]-6-(pyrazin-2-ylmethyl)pyrimidin-4-yl]azetidin-3-yl]ethanesulfonamide?

The canonical SMILES for N-[1-[2-[(2R)-2-(4-fluorophenyl)propyl]-6-(pyrazin-2-ylmethyl)pyrimidin-4-yl]azetidin-3-yl]ethanesulfonamide is CCS(=O)(=O)NC1CN(c2cc(Cc3cnccn3)nc(C[C@@H](C)c3ccc(F)cc3)n2)C1.

What is the InChIKey of N-[1-[2-[(2R)-2-(4-fluorophenyl)propyl]-6-(pyrazin-2-ylmethyl)pyrimidin-4-yl]azetidin-3-yl]ethanesulfonamide?

The InChIKey is FVEXRTFCPZGVMN-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H27FN6O2S/c1-3-33(31,32)29-21-14-30(15-21)23-12-19(11-20-13-25-8-9-26-20)27-22(28-23)10-16(2)17-4-6-18(24)7-5-17/h4-9,12-13,16,21,29H,3,10-11,14-15H2,1-2H3/t16-/m1/s1.

What are the key properties of N-[1-[2-[(2R)-2-(4-fluorophenyl)propyl]-6-(pyrazin-2-ylmethyl)pyrimidin-4-yl]azetidin-3-yl]ethanesulfonamide?

N-[1-[2-[(2R)-2-(4-fluorophenyl)propyl]-6-(pyrazin-2-ylmethyl)pyrimidin-4-yl]azetidin-3-yl]ethanesulfonamide has a molecular weight of 470.57 g/mol, XLogP of 2.47, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[(2R)-2-(4-fluorophenyl)propyl]-6-(pyrazin-2-ylmethyl)pyrimidin-4-yl]azetidin-3-yl]ethanesulfonamide is sourced from PubChem (CID 58521815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).