N-[4-[4-[(1-amino-3-iminopropylidene)amino]-6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide

C22H28N8O3S2 — CID 123251970

About N-[4-[4-[(1-amino-3-iminopropylidene)amino]-6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide

N-[4-[4-[(1-amino-3-iminopropylidene)amino]-6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide (PubChem CID 123251970) has the molecular formula C22H28N8O3S2 and a molecular weight of 516.65 g/mol. Its IUPAC name is N-[4-[4-[(1-amino-3-iminopropylidene)amino]-6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[4-[4-[(1-amino-3-iminopropylidene)amino]-6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
• PubChem CID: 123251970
• Molecular Formula: C22H28N8O3S2
• Molecular Weight: 516.65 g/mol
• Exact Mass: 516.17
• IUPAC Name: N-[4-[4-[(1-amino-3-iminopropylidene)amino]-6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
• SMILES: [H]/N=C/CC(N)=Nc1cc(N2CCN(S(C)(=O)=O)CC2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
• InChI: InChI=1S/C22H28N8O3S2/c1-35(32,33)30-12-10-29(11-13-30)20-14-19(26-18(24)8-9-23)27-22(28-20)34-17-6-4-16(5-7-17)25-21(31)15-2-3-15/h4-7,9,14-15,23H,2-3,8,10-13H2,1H3,(H,25,31)(H2,24,26,27,28)/b23-9+
• InChIKey: PIAKBKGYKSXDBS-NUGSKGIGSA-N
• XLogP: 2.09
• TPSA: 157.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.65
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(1-amino-3-iminopropylidene)amino]-6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?

The IUPAC name of N-[4-[4-[(1-amino-3-iminopropylidene)amino]-6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide (CID 123251970) is N-[4-[4-[(1-amino-3-iminopropylidene)amino]-6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide.

What is the SMILES notation for N-[4-[4-[(1-amino-3-iminopropylidene)amino]-6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?

The canonical SMILES for N-[4-[4-[(1-amino-3-iminopropylidene)amino]-6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide is [H]/N=C/CC(N)=Nc1cc(N2CCN(S(C)(=O)=O)CC2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1.

What is the InChIKey of N-[4-[4-[(1-amino-3-iminopropylidene)amino]-6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?

The InChIKey is PIAKBKGYKSXDBS-NUGSKGIGSA-N. The full InChI is InChI=1S/C22H28N8O3S2/c1-35(32,33)30-12-10-29(11-13-30)20-14-19(26-18(24)8-9-23)27-22(28-20)34-17-6-4-16(5-7-17)25-21(31)15-2-3-15/h4-7,9,14-15,23H,2-3,8,10-13H2,1H3,(H,25,31)(H2,24,26,27,28)/b23-9+.

What are the key properties of N-[4-[4-[(1-amino-3-iminopropylidene)amino]-6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?

N-[4-[4-[(1-amino-3-iminopropylidene)amino]-6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide has a molecular weight of 516.65 g/mol, XLogP of 2.09, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[(1-amino-3-iminopropylidene)amino]-6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide is sourced from PubChem (CID 123251970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).