7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2,3-dimethyl-1-propan-2-ylquinolin-4-one

C23H27FN4O3 — CID 175956215

About 7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2,3-dimethyl-1-propan-2-ylquinolin-4-one

7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2,3-dimethyl-1-propan-2-ylquinolin-4-one (PubChem CID 175956215) has the molecular formula C23H27FN4O3 and a molecular weight of 426.49 g/mol. Its IUPAC name is 7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2,3-dimethyl-1-propan-2-ylquinolin-4-one.

Molecular Properties

• Compound Name: 7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2,3-dimethyl-1-propan-2-ylquinolin-4-one
• PubChem CID: 175956215
• Molecular Formula: C23H27FN4O3
• Molecular Weight: 426.49 g/mol
• Exact Mass: 426.21
• IUPAC Name: 7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2,3-dimethyl-1-propan-2-ylquinolin-4-one
• SMILES: Cc1c(C)n(C(C)C)c2cc(-c3nc(N[C@@H]4CCOC[C@H]4O)ncc3F)ccc2c1=O
• InChI: InChI=1S/C23H27FN4O3/c1-12(2)28-14(4)13(3)22(30)16-6-5-15(9-19(16)28)21-17(24)10-25-23(27-21)26-18-7-8-31-11-20(18)29/h5-6,9-10,12,18,20,29H,7-8,11H2,1-4H3,(H,25,26,27)/t18-,20-/m1/s1
• InChIKey: OUSRERDVPWMEJK-UYAOXDASSA-N
• XLogP: 3.36
• TPSA: 89.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.49
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2,3-dimethyl-1-propan-2-ylquinolin-4-one?

The IUPAC name of 7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2,3-dimethyl-1-propan-2-ylquinolin-4-one (CID 175956215) is 7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2,3-dimethyl-1-propan-2-ylquinolin-4-one.

What is the SMILES notation for 7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2,3-dimethyl-1-propan-2-ylquinolin-4-one?

The canonical SMILES for 7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2,3-dimethyl-1-propan-2-ylquinolin-4-one is Cc1c(C)n(C(C)C)c2cc(-c3nc(N[C@@H]4CCOC[C@H]4O)ncc3F)ccc2c1=O.

What is the InChIKey of 7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2,3-dimethyl-1-propan-2-ylquinolin-4-one?

The InChIKey is OUSRERDVPWMEJK-UYAOXDASSA-N. The full InChI is InChI=1S/C23H27FN4O3/c1-12(2)28-14(4)13(3)22(30)16-6-5-15(9-19(16)28)21-17(24)10-25-23(27-21)26-18-7-8-31-11-20(18)29/h5-6,9-10,12,18,20,29H,7-8,11H2,1-4H3,(H,25,26,27)/t18-,20-/m1/s1.

What are the key properties of 7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2,3-dimethyl-1-propan-2-ylquinolin-4-one?

7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2,3-dimethyl-1-propan-2-ylquinolin-4-one has a molecular weight of 426.49 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2,3-dimethyl-1-propan-2-ylquinolin-4-one is sourced from PubChem (CID 175956215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).