3-methyl-2-[(3S)-3-[4-(4-phenylpiperazin-1-yl)phenyl]piperazin-1-yl]-6-pyridin-4-ylpyrimidin-4-one;tetrahydrochloride

C30H37Cl4N7O — CID 162309435

About 3-methyl-2-[(3S)-3-[4-(4-phenylpiperazin-1-yl)phenyl]piperazin-1-yl]-6-pyridin-4-ylpyrimidin-4-one;tetrahydrochloride

3-methyl-2-[(3S)-3-[4-(4-phenylpiperazin-1-yl)phenyl]piperazin-1-yl]-6-pyridin-4-ylpyrimidin-4-one;tetrahydrochloride (PubChem CID 162309435) has the molecular formula C30H37Cl4N7O and a molecular weight of 653.49 g/mol. Its IUPAC name is 3-methyl-2-[(3S)-3-[4-(4-phenylpiperazin-1-yl)phenyl]piperazin-1-yl]-6-pyridin-4-ylpyrimidin-4-one;tetrahydrochloride.

Molecular Properties

• Compound Name: 3-methyl-2-[(3S)-3-[4-(4-phenylpiperazin-1-yl)phenyl]piperazin-1-yl]-6-pyridin-4-ylpyrimidin-4-one;tetrahydrochloride
• PubChem CID: 162309435
• Molecular Formula: C30H37Cl4N7O
• Molecular Weight: 653.49 g/mol
• Exact Mass: 651.18
• IUPAC Name: 3-methyl-2-[(3S)-3-[4-(4-phenylpiperazin-1-yl)phenyl]piperazin-1-yl]-6-pyridin-4-ylpyrimidin-4-one;tetrahydrochloride
• SMILES: Cl.Cl.Cl.Cl.Cn1c(N2CCN[C@@H](c3ccc(N4CCN(c5ccccc5)CC4)cc3)C2)nc(-c2ccncc2)cc1=O
• InChI: InChI=1S/C30H33N7O.4ClH/c1-34-29(38)21-27(24-11-13-31-14-12-24)33-30(34)37-16-15-32-28(22-37)23-7-9-26(10-8-23)36-19-17-35(18-20-36)25-5-3-2-4-6-25;;;;/h2-14,21,28,32H,15-20,22H2,1H3;4*1H/t28-;;;;/m1..../s1
• InChIKey: ROLAOACYEHFZFL-VSZUHEEPSA-N
• XLogP: 5.01
• TPSA: 69.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.49
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(3S)-3-[4-(4-phenylpiperazin-1-yl)phenyl]piperazin-1-yl]-6-pyridin-4-ylpyrimidin-4-one;tetrahydrochloride?

The IUPAC name of 3-methyl-2-[(3S)-3-[4-(4-phenylpiperazin-1-yl)phenyl]piperazin-1-yl]-6-pyridin-4-ylpyrimidin-4-one;tetrahydrochloride (CID 162309435) is 3-methyl-2-[(3S)-3-[4-(4-phenylpiperazin-1-yl)phenyl]piperazin-1-yl]-6-pyridin-4-ylpyrimidin-4-one;tetrahydrochloride.

What is the SMILES notation for 3-methyl-2-[(3S)-3-[4-(4-phenylpiperazin-1-yl)phenyl]piperazin-1-yl]-6-pyridin-4-ylpyrimidin-4-one;tetrahydrochloride?

The canonical SMILES for 3-methyl-2-[(3S)-3-[4-(4-phenylpiperazin-1-yl)phenyl]piperazin-1-yl]-6-pyridin-4-ylpyrimidin-4-one;tetrahydrochloride is Cl.Cl.Cl.Cl.Cn1c(N2CCN[C@@H](c3ccc(N4CCN(c5ccccc5)CC4)cc3)C2)nc(-c2ccncc2)cc1=O.

What is the InChIKey of 3-methyl-2-[(3S)-3-[4-(4-phenylpiperazin-1-yl)phenyl]piperazin-1-yl]-6-pyridin-4-ylpyrimidin-4-one;tetrahydrochloride?

The InChIKey is ROLAOACYEHFZFL-VSZUHEEPSA-N. The full InChI is InChI=1S/C30H33N7O.4ClH/c1-34-29(38)21-27(24-11-13-31-14-12-24)33-30(34)37-16-15-32-28(22-37)23-7-9-26(10-8-23)36-19-17-35(18-20-36)25-5-3-2-4-6-25;;;;/h2-14,21,28,32H,15-20,22H2,1H3;4*1H/t28-;;;;/m1..../s1.

What are the key properties of 3-methyl-2-[(3S)-3-[4-(4-phenylpiperazin-1-yl)phenyl]piperazin-1-yl]-6-pyridin-4-ylpyrimidin-4-one;tetrahydrochloride?

3-methyl-2-[(3S)-3-[4-(4-phenylpiperazin-1-yl)phenyl]piperazin-1-yl]-6-pyridin-4-ylpyrimidin-4-one;tetrahydrochloride has a molecular weight of 653.49 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-2-[(3S)-3-[4-(4-phenylpiperazin-1-yl)phenyl]piperazin-1-yl]-6-pyridin-4-ylpyrimidin-4-one;tetrahydrochloride is sourced from PubChem (CID 162309435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).