3-[(4,6-dimethylpyrimidin-2-yl)amino]-1-[2-[5-[(3-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one

C25H28FN5O — CID 110264000

About 3-[(4,6-dimethylpyrimidin-2-yl)amino]-1-[2-[5-[(3-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one

3-[(4,6-dimethylpyrimidin-2-yl)amino]-1-[2-[5-[(3-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one (PubChem CID 110264000) has the molecular formula C25H28FN5O and a molecular weight of 433.53 g/mol. Its IUPAC name is 3-[(4,6-dimethylpyrimidin-2-yl)amino]-1-[2-[5-[(3-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-[(4,6-dimethylpyrimidin-2-yl)amino]-1-[2-[5-[(3-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one
• PubChem CID: 110264000
• Molecular Formula: C25H28FN5O
• Molecular Weight: 433.53 g/mol
• Exact Mass: 433.23
• IUPAC Name: 3-[(4,6-dimethylpyrimidin-2-yl)amino]-1-[2-[5-[(3-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one
• SMILES: Cc1cc(C)nc(NCCC(=O)N2CCCC2c2ccc(Cc3cccc(F)c3)cn2)n1
• InChI: InChI=1S/C25H28FN5O/c1-17-13-18(2)30-25(29-17)27-11-10-24(32)31-12-4-7-23(31)22-9-8-20(16-28-22)14-19-5-3-6-21(26)15-19/h3,5-6,8-9,13,15-16,23H,4,7,10-12,14H2,1-2H3,(H,27,29,30)
• InChIKey: SWYPPAVHELUUJI-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 71.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.53
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(4,6-dimethylpyrimidin-2-yl)amino]-1-[2-[5-[(3-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one?

The IUPAC name of 3-[(4,6-dimethylpyrimidin-2-yl)amino]-1-[2-[5-[(3-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one (CID 110264000) is 3-[(4,6-dimethylpyrimidin-2-yl)amino]-1-[2-[5-[(3-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one.

What is the SMILES notation for 3-[(4,6-dimethylpyrimidin-2-yl)amino]-1-[2-[5-[(3-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one?

The canonical SMILES for 3-[(4,6-dimethylpyrimidin-2-yl)amino]-1-[2-[5-[(3-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one is Cc1cc(C)nc(NCCC(=O)N2CCCC2c2ccc(Cc3cccc(F)c3)cn2)n1.

What is the InChIKey of 3-[(4,6-dimethylpyrimidin-2-yl)amino]-1-[2-[5-[(3-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one?

The InChIKey is SWYPPAVHELUUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O/c1-17-13-18(2)30-25(29-17)27-11-10-24(32)31-12-4-7-23(31)22-9-8-20(16-28-22)14-19-5-3-6-21(26)15-19/h3,5-6,8-9,13,15-16,23H,4,7,10-12,14H2,1-2H3,(H,27,29,30).

What are the key properties of 3-[(4,6-dimethylpyrimidin-2-yl)amino]-1-[2-[5-[(3-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one?

3-[(4,6-dimethylpyrimidin-2-yl)amino]-1-[2-[5-[(3-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 433.53 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4,6-dimethylpyrimidin-2-yl)amino]-1-[2-[5-[(3-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 110264000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).