[(3R)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone

C22H25ClN6O — CID 92618135

About [(3R)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone

[(3R)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone (PubChem CID 92618135) has the molecular formula C22H25ClN6O and a molecular weight of 424.94 g/mol. Its IUPAC name is [(3R)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone.

Molecular Properties

• Compound Name: [(3R)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone
• PubChem CID: 92618135
• Molecular Formula: C22H25ClN6O
• Molecular Weight: 424.94 g/mol
• Exact Mass: 424.18
• IUPAC Name: [(3R)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone
• SMILES: Cc1[nH]ncc1C(=O)N1CCC[C@@H](c2nc(N(C)C)ncc2-c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C22H25ClN6O/c1-14-18(12-25-27-14)21(30)29-10-4-5-16(13-29)20-19(11-24-22(26-20)28(2)3)15-6-8-17(23)9-7-15/h6-9,11-12,16H,4-5,10,13H2,1-3H3,(H,25,27)/t16-/m1/s1
• InChIKey: ZDKCDDHPCPSRID-MRXNPFEDSA-N
• XLogP: 3.91
• TPSA: 78.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.94
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone?

The IUPAC name of [(3R)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone (CID 92618135) is [(3R)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone.

What is the SMILES notation for [(3R)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone?

The canonical SMILES for [(3R)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone is Cc1[nH]ncc1C(=O)N1CCC[C@@H](c2nc(N(C)C)ncc2-c2ccc(Cl)cc2)C1.

What is the InChIKey of [(3R)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone?

The InChIKey is ZDKCDDHPCPSRID-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H25ClN6O/c1-14-18(12-25-27-14)21(30)29-10-4-5-16(13-29)20-19(11-24-22(26-20)28(2)3)15-6-8-17(23)9-7-15/h6-9,11-12,16H,4-5,10,13H2,1-3H3,(H,25,27)/t16-/m1/s1.

What are the key properties of [(3R)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone?

[(3R)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone has a molecular weight of 424.94 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone is sourced from PubChem (CID 92618135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).