1-[(2R)-2-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one

C24H26FN5O — CID 92551731

About 1-[(2R)-2-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one

1-[(2R)-2-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 92551731) has the molecular formula C24H26FN5O and a molecular weight of 419.50 g/mol. Its IUPAC name is 1-[(2R)-2-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

• Compound Name: 1-[(2R)-2-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
• PubChem CID: 92551731
• Molecular Formula: C24H26FN5O
• Molecular Weight: 419.50 g/mol
• Exact Mass: 419.21
• IUPAC Name: 1-[(2R)-2-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
• SMILES: CC(C)(C)C(=O)N1CCC[C@@H]1c1nc(Nc2cccc(F)c2)cc(-c2ccncc2)n1
• InChI: InChI=1S/C24H26FN5O/c1-24(2,3)23(31)30-13-5-8-20(30)22-28-19(16-9-11-26-12-10-16)15-21(29-22)27-18-7-4-6-17(25)14-18/h4,6-7,9-12,14-15,20H,5,8,13H2,1-3H3,(H,27,28,29)/t20-/m1/s1
• InChIKey: KDTMBLDUPPTNQI-HXUWFJFHSA-N
• XLogP: 5.13
• TPSA: 71.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.50
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one?

The IUPAC name of 1-[(2R)-2-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one (CID 92551731) is 1-[(2R)-2-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one.

What is the SMILES notation for 1-[(2R)-2-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one?

The canonical SMILES for 1-[(2R)-2-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CCC[C@@H]1c1nc(Nc2cccc(F)c2)cc(-c2ccncc2)n1.

What is the InChIKey of 1-[(2R)-2-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one?

The InChIKey is KDTMBLDUPPTNQI-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H26FN5O/c1-24(2,3)23(31)30-13-5-8-20(30)22-28-19(16-9-11-26-12-10-16)15-21(29-22)27-18-7-4-6-17(25)14-18/h4,6-7,9-12,14-15,20H,5,8,13H2,1-3H3,(H,27,28,29)/t20-/m1/s1.

What are the key properties of 1-[(2R)-2-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one?

1-[(2R)-2-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 419.50 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-2-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 92551731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).