N-hydroxy-2-[4-[4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]sulfinylpiperazin-1-yl]pyrimidine-5-carboxamide

C27H33N7O3S — CID 142804727

About N-hydroxy-2-[4-[4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]sulfinylpiperazin-1-yl]pyrimidine-5-carboxamide

N-hydroxy-2-[4-[4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]sulfinylpiperazin-1-yl]pyrimidine-5-carboxamide (PubChem CID 142804727) has the molecular formula C27H33N7O3S and a molecular weight of 535.67 g/mol. Its IUPAC name is N-hydroxy-2-[4-[4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]sulfinylpiperazin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-hydroxy-2-[4-[4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]sulfinylpiperazin-1-yl]pyrimidine-5-carboxamide
• PubChem CID: 142804727
• Molecular Formula: C27H33N7O3S
• Molecular Weight: 535.67 g/mol
• Exact Mass: 535.24
• IUPAC Name: N-hydroxy-2-[4-[4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]sulfinylpiperazin-1-yl]pyrimidine-5-carboxamide
• SMILES: CN1CCN(Cc2cccc(-c3ccc(S(=O)N4CCN(c5ncc(C(=O)NO)cn5)CC4)cc3)c2)CC1
• InChI: InChI=1S/C27H33N7O3S/c1-31-9-11-32(12-10-31)20-21-3-2-4-23(17-21)22-5-7-25(8-6-22)38(37)34-15-13-33(14-16-34)27-28-18-24(19-29-27)26(35)30-36/h2-8,17-19,36H,9-16,20H2,1H3,(H,30,35)
• InChIKey: OFVPUBAWIRKWPN-UHFFFAOYSA-N
• XLogP: 1.85
• TPSA: 105.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.67
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-2-[4-[4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]sulfinylpiperazin-1-yl]pyrimidine-5-carboxamide?

The IUPAC name of N-hydroxy-2-[4-[4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]sulfinylpiperazin-1-yl]pyrimidine-5-carboxamide (CID 142804727) is N-hydroxy-2-[4-[4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]sulfinylpiperazin-1-yl]pyrimidine-5-carboxamide.

What is the SMILES notation for N-hydroxy-2-[4-[4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]sulfinylpiperazin-1-yl]pyrimidine-5-carboxamide?

The canonical SMILES for N-hydroxy-2-[4-[4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]sulfinylpiperazin-1-yl]pyrimidine-5-carboxamide is CN1CCN(Cc2cccc(-c3ccc(S(=O)N4CCN(c5ncc(C(=O)NO)cn5)CC4)cc3)c2)CC1.

What is the InChIKey of N-hydroxy-2-[4-[4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]sulfinylpiperazin-1-yl]pyrimidine-5-carboxamide?

The InChIKey is OFVPUBAWIRKWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O3S/c1-31-9-11-32(12-10-31)20-21-3-2-4-23(17-21)22-5-7-25(8-6-22)38(37)34-15-13-33(14-16-34)27-28-18-24(19-29-27)26(35)30-36/h2-8,17-19,36H,9-16,20H2,1H3,(H,30,35).

What are the key properties of N-hydroxy-2-[4-[4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]sulfinylpiperazin-1-yl]pyrimidine-5-carboxamide?

N-hydroxy-2-[4-[4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]sulfinylpiperazin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 535.67 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-hydroxy-2-[4-[4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]sulfinylpiperazin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 142804727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).