N-[1-[1-(azetidin-3-yl)piperidin-4-yl]sulfinylpiperidin-4-yl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine

C28H38F2N8OS — CID 170376433

About N-[1-[1-(azetidin-3-yl)piperidin-4-yl]sulfinylpiperidin-4-yl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine

N-[1-[1-(azetidin-3-yl)piperidin-4-yl]sulfinylpiperidin-4-yl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine (PubChem CID 170376433) has the molecular formula C28H38F2N8OS and a molecular weight of 572.73 g/mol. Its IUPAC name is N-[1-[1-(azetidin-3-yl)piperidin-4-yl]sulfinylpiperidin-4-yl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[1-[1-(azetidin-3-yl)piperidin-4-yl]sulfinylpiperidin-4-yl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
• PubChem CID: 170376433
• Molecular Formula: C28H38F2N8OS
• Molecular Weight: 572.73 g/mol
• Exact Mass: 572.29
• IUPAC Name: N-[1-[1-(azetidin-3-yl)piperidin-4-yl]sulfinylpiperidin-4-yl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
• SMILES: Cc1nc2c(F)cc(-c3nc(NC4CCN(S(=O)C5CCN(C6CNC6)CC5)CC4)ncc3F)cc2n1C(C)C
• InChI: InChI=1S/C28H38F2N8OS/c1-17(2)38-18(3)33-27-23(29)12-19(13-25(27)38)26-24(30)16-32-28(35-26)34-20-4-10-37(11-5-20)40(39)22-6-8-36(9-7-22)21-14-31-15-21/h12-13,16-17,20-22,31H,4-11,14-15H2,1-3H3,(H,32,34,35)
• InChIKey: RKLQZVVWSPCGJC-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 91.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.73
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(azetidin-3-yl)piperidin-4-yl]sulfinylpiperidin-4-yl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?

The IUPAC name of N-[1-[1-(azetidin-3-yl)piperidin-4-yl]sulfinylpiperidin-4-yl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine (CID 170376433) is N-[1-[1-(azetidin-3-yl)piperidin-4-yl]sulfinylpiperidin-4-yl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine.

What is the SMILES notation for N-[1-[1-(azetidin-3-yl)piperidin-4-yl]sulfinylpiperidin-4-yl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?

The canonical SMILES for N-[1-[1-(azetidin-3-yl)piperidin-4-yl]sulfinylpiperidin-4-yl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine is Cc1nc2c(F)cc(-c3nc(NC4CCN(S(=O)C5CCN(C6CNC6)CC5)CC4)ncc3F)cc2n1C(C)C.

What is the InChIKey of N-[1-[1-(azetidin-3-yl)piperidin-4-yl]sulfinylpiperidin-4-yl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?

The InChIKey is RKLQZVVWSPCGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38F2N8OS/c1-17(2)38-18(3)33-27-23(29)12-19(13-25(27)38)26-24(30)16-32-28(35-26)34-20-4-10-37(11-5-20)40(39)22-6-8-36(9-7-22)21-14-31-15-21/h12-13,16-17,20-22,31H,4-11,14-15H2,1-3H3,(H,32,34,35).

What are the key properties of N-[1-[1-(azetidin-3-yl)piperidin-4-yl]sulfinylpiperidin-4-yl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?

N-[1-[1-(azetidin-3-yl)piperidin-4-yl]sulfinylpiperidin-4-yl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine has a molecular weight of 572.73 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[1-(azetidin-3-yl)piperidin-4-yl]sulfinylpiperidin-4-yl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine is sourced from PubChem (CID 170376433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).