1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-3-(pyrrolidin-1-ylmethyl)azetidin-3-ol

C25H29FN6O3S — CID 59274825

About 1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-3-(pyrrolidin-1-ylmethyl)azetidin-3-ol

1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-3-(pyrrolidin-1-ylmethyl)azetidin-3-ol (PubChem CID 59274825) has the molecular formula C25H29FN6O3S and a molecular weight of 512.61 g/mol. Its IUPAC name is 1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-3-(pyrrolidin-1-ylmethyl)azetidin-3-ol.

Molecular Properties

• Compound Name: 1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-3-(pyrrolidin-1-ylmethyl)azetidin-3-ol
• PubChem CID: 59274825
• Molecular Formula: C25H29FN6O3S
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.20
• IUPAC Name: 1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-3-(pyrrolidin-1-ylmethyl)azetidin-3-ol
• SMILES: Cc1cc(Nc2ccnc(Nc3ccc(S(=O)(=O)N4CC(O)(CN5CCCC5)C4)cc3)n2)ccc1F
• InChI: InChI=1S/C25H29FN6O3S/c1-18-14-20(6-9-22(18)26)28-23-10-11-27-24(30-23)29-19-4-7-21(8-5-19)36(34,35)32-16-25(33,17-32)15-31-12-2-3-13-31/h4-11,14,33H,2-3,12-13,15-17H2,1H3,(H2,27,28,29,30)
• InChIKey: RWTDQJNPDCZLSP-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 110.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-3-(pyrrolidin-1-ylmethyl)azetidin-3-ol?

The IUPAC name of 1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-3-(pyrrolidin-1-ylmethyl)azetidin-3-ol (CID 59274825) is 1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-3-(pyrrolidin-1-ylmethyl)azetidin-3-ol.

What is the SMILES notation for 1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-3-(pyrrolidin-1-ylmethyl)azetidin-3-ol?

The canonical SMILES for 1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-3-(pyrrolidin-1-ylmethyl)azetidin-3-ol is Cc1cc(Nc2ccnc(Nc3ccc(S(=O)(=O)N4CC(O)(CN5CCCC5)C4)cc3)n2)ccc1F.

What is the InChIKey of 1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-3-(pyrrolidin-1-ylmethyl)azetidin-3-ol?

The InChIKey is RWTDQJNPDCZLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN6O3S/c1-18-14-20(6-9-22(18)26)28-23-10-11-27-24(30-23)29-19-4-7-21(8-5-19)36(34,35)32-16-25(33,17-32)15-31-12-2-3-13-31/h4-11,14,33H,2-3,12-13,15-17H2,1H3,(H2,27,28,29,30).

What are the key properties of 1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-3-(pyrrolidin-1-ylmethyl)azetidin-3-ol?

1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-3-(pyrrolidin-1-ylmethyl)azetidin-3-ol has a molecular weight of 512.61 g/mol, XLogP of 3.24, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-3-(pyrrolidin-1-ylmethyl)azetidin-3-ol is sourced from PubChem (CID 59274825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).