3-(3-chlorophenyl)-1-[(3R)-3-[5-[(4,6-dimethylpyrimidin-2-yl)amino]-2-pyridinyl]piperidin-1-yl]propan-1-one

C25H28ClN5O — CID 95813698

About 3-(3-chlorophenyl)-1-[(3R)-3-[5-[(4,6-dimethylpyrimidin-2-yl)amino]-2-pyridinyl]piperidin-1-yl]propan-1-one

3-(3-chlorophenyl)-1-[(3R)-3-[5-[(4,6-dimethylpyrimidin-2-yl)amino]-2-pyridinyl]piperidin-1-yl]propan-1-one (PubChem CID 95813698) has the molecular formula C25H28ClN5O and a molecular weight of 449.99 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-[(3R)-3-[5-[(4,6-dimethylpyrimidin-2-yl)amino]-2-pyridinyl]piperidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(3-chlorophenyl)-1-[(3R)-3-[5-[(4,6-dimethylpyrimidin-2-yl)amino]-2-pyridinyl]piperidin-1-yl]propan-1-one
• PubChem CID: 95813698
• Molecular Formula: C25H28ClN5O
• Molecular Weight: 449.99 g/mol
• Exact Mass: 449.20
• IUPAC Name: 3-(3-chlorophenyl)-1-[(3R)-3-[5-[(4,6-dimethylpyrimidin-2-yl)amino]-2-pyridinyl]piperidin-1-yl]propan-1-one
• SMILES: Cc1cc(C)nc(Nc2ccc([C@@H]3CCCN(C(=O)CCc4cccc(Cl)c4)C3)nc2)n1
• InChI: InChI=1S/C25H28ClN5O/c1-17-13-18(2)29-25(28-17)30-22-9-10-23(27-15-22)20-6-4-12-31(16-20)24(32)11-8-19-5-3-7-21(26)14-19/h3,5,7,9-10,13-15,20H,4,6,8,11-12,16H2,1-2H3,(H,28,29,30)/t20-/m1/s1
• InChIKey: MOCGEPYIPSBEFV-HXUWFJFHSA-N
• XLogP: 5.22
• TPSA: 71.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.99
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-(3-chlorophenyl)-1-[(3R)-3-[5-[(4,6-dimethylpyrimidin-2-yl)amino]-2-pyridinyl]piperidin-1-yl]propan-1-one (CID 95813698) is 3-(3-chlorophenyl)-1-[(3R)-3-[5-[(4,6-dimethylpyrimidin-2-yl)amino]-2-pyridinyl]piperidin-1-yl]propan-1-one.

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

The canonical SMILES for 3-(3-chlorophenyl)-1-[(3R)-3-[5-[(4,6-dimethylpyrimidin-2-yl)amino]-2-pyridinyl]piperidin-1-yl]propan-1-one is Cc1cc(C)nc(Nc2ccc([C@@H]3CCCN(C(=O)CCc4cccc(Cl)c4)C3)nc2)n1.

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

The InChIKey is MOCGEPYIPSBEFV-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H28ClN5O/c1-17-13-18(2)29-25(28-17)30-22-9-10-23(27-15-22)20-6-4-12-31(16-20)24(32)11-8-19-5-3-7-21(26)14-19/h3,5,7,9-10,13-15,20H,4,6,8,11-12,16H2,1-2H3,(H,28,29,30)/t20-/m1/s1.

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

3-(3-chlorophenyl)-1-[(3R)-3-[5-[(4,6-dimethylpyrimidin-2-yl)amino]-2-pyridinyl]piperidin-1-yl]propan-1-one has a molecular weight of 449.99 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chlorophenyl)-1-[(3R)-3-[5-[(4,6-dimethylpyrimidin-2-yl)amino]-2-pyridinyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 95813698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).