N-[6-(3-chloroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2-(4-methylpiperazin-1-yl)acetamide;4-[(4-chlorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)-6-piperidin-1-ylpyrimidine

C43H51Cl2N13O — CID 157353951

About N-[6-(3-chloroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2-(4-methylpiperazin-1-yl)acetamide;4-[(4-chlorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)-6-piperidin-1-ylpyrimidine

N-[6-(3-chloroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2-(4-methylpiperazin-1-yl)acetamide;4-[(4-chlorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)-6-piperidin-1-ylpyrimidine (PubChem CID 157353951) has the molecular formula C43H51Cl2N13O and a molecular weight of 836.88 g/mol. Its IUPAC name is N-[6-(3-chloroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2-(4-methylpiperazin-1-yl)acetamide;4-[(4-chlorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)-6-piperidin-1-ylpyrimidine.

Molecular Properties

• Compound Name: N-[6-(3-chloroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2-(4-methylpiperazin-1-yl)acetamide;4-[(4-chlorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)-6-piperidin-1-ylpyrimidine
• PubChem CID: 157353951
• Molecular Formula: C43H51Cl2N13O
• Molecular Weight: 836.88 g/mol
• Exact Mass: 835.37
• IUPAC Name: N-[6-(3-chloroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2-(4-methylpiperazin-1-yl)acetamide;4-[(4-chlorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)-6-piperidin-1-ylpyrimidine
• SMILES: Cc1cc(C)n(-c2nc(Cc3ccc(Cl)cc3)cc(N3CCCCC3)n2)n1.Cc1cc(C)n(-c2nc(NC(=O)CN3CCN(C)CC3)cc(Nc3cccc(Cl)c3)n2)n1
• InChI: InChI=1S/C22H27ClN8O.C21H24ClN5/c1-15-11-16(2)31(28-15)22-26-19(24-18-6-4-5-17(23)12-18)13-20(27-22)25-21(32)14-30-9-7-29(3)8-10-30;1-15-12-16(2)27(25-15)21-23-19(13-17-6-8-18(22)9-7-17)14-20(24-21)26-10-4-3-5-11-26/h4-6,11-13H,7-10,14H2,1-3H3,(H2,24,25,26,27,32);6-9,12,14H,3-5,10-11,13H2,1-2H3
• InChIKey: BHVYTAYOMMHPTJ-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 138.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	836.88
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of N-[6-(3-chloroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2-(4-methylpiperazin-1-yl)acetamide;4-[(4-chlorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)-6-piperidin-1-ylpyrimidine?

The IUPAC name of N-[6-(3-chloroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2-(4-methylpiperazin-1-yl)acetamide;4-[(4-chlorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)-6-piperidin-1-ylpyrimidine (CID 157353951) is N-[6-(3-chloroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2-(4-methylpiperazin-1-yl)acetamide;4-[(4-chlorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)-6-piperidin-1-ylpyrimidine.

What is the SMILES notation for N-[6-(3-chloroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2-(4-methylpiperazin-1-yl)acetamide;4-[(4-chlorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)-6-piperidin-1-ylpyrimidine?

The canonical SMILES for N-[6-(3-chloroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2-(4-methylpiperazin-1-yl)acetamide;4-[(4-chlorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)-6-piperidin-1-ylpyrimidine is Cc1cc(C)n(-c2nc(Cc3ccc(Cl)cc3)cc(N3CCCCC3)n2)n1.Cc1cc(C)n(-c2nc(NC(=O)CN3CCN(C)CC3)cc(Nc3cccc(Cl)c3)n2)n1.

What is the InChIKey of N-[6-(3-chloroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2-(4-methylpiperazin-1-yl)acetamide;4-[(4-chlorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)-6-piperidin-1-ylpyrimidine?

The InChIKey is BHVYTAYOMMHPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN8O.C21H24ClN5/c1-15-11-16(2)31(28-15)22-26-19(24-18-6-4-5-17(23)12-18)13-20(27-22)25-21(32)14-30-9-7-29(3)8-10-30;1-15-12-16(2)27(25-15)21-23-19(13-17-6-8-18(22)9-7-17)14-20(24-21)26-10-4-3-5-11-26/h4-6,11-13H,7-10,14H2,1-3H3,(H2,24,25,26,27,32);6-9,12,14H,3-5,10-11,13H2,1-2H3.

What are the key properties of N-[6-(3-chloroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2-(4-methylpiperazin-1-yl)acetamide;4-[(4-chlorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)-6-piperidin-1-ylpyrimidine?

N-[6-(3-chloroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2-(4-methylpiperazin-1-yl)acetamide;4-[(4-chlorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)-6-piperidin-1-ylpyrimidine has a molecular weight of 836.88 g/mol, XLogP of 7.38, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(3-chloroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2-(4-methylpiperazin-1-yl)acetamide;4-[(4-chlorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)-6-piperidin-1-ylpyrimidine is sourced from PubChem (CID 157353951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).