2-chloro-N-[4-[4-(3-methanimidoylazetidin-1-yl)-6-[(5-methylpyrazolidin-3-ylidene)amino]pyrimidin-2-yl]sulfanylphenyl]benzamide

C25H25ClN8OS — CID 173497639

About 2-chloro-N-[4-[4-(3-methanimidoylazetidin-1-yl)-6-[(5-methylpyrazolidin-3-ylidene)amino]pyrimidin-2-yl]sulfanylphenyl]benzamide

2-chloro-N-[4-[4-(3-methanimidoylazetidin-1-yl)-6-[(5-methylpyrazolidin-3-ylidene)amino]pyrimidin-2-yl]sulfanylphenyl]benzamide (PubChem CID 173497639) has the molecular formula C25H25ClN8OS and a molecular weight of 521.05 g/mol. Its IUPAC name is 2-chloro-N-[4-[4-(3-methanimidoylazetidin-1-yl)-6-[(5-methylpyrazolidin-3-ylidene)amino]pyrimidin-2-yl]sulfanylphenyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[4-[4-(3-methanimidoylazetidin-1-yl)-6-[(5-methylpyrazolidin-3-ylidene)amino]pyrimidin-2-yl]sulfanylphenyl]benzamide
• PubChem CID: 173497639
• Molecular Formula: C25H25ClN8OS
• Molecular Weight: 521.05 g/mol
• Exact Mass: 520.16
• IUPAC Name: 2-chloro-N-[4-[4-(3-methanimidoylazetidin-1-yl)-6-[(5-methylpyrazolidin-3-ylidene)amino]pyrimidin-2-yl]sulfanylphenyl]benzamide
• SMILES: [H]/N=C/C1CN(c2cc(N=C3CC(C)NN3)nc(Sc3ccc(NC(=O)c4ccccc4Cl)cc3)n2)C1
• InChI: InChI=1S/C25H25ClN8OS/c1-15-10-22(33-32-15)29-21-11-23(34-13-16(12-27)14-34)31-25(30-21)36-18-8-6-17(7-9-18)28-24(35)19-4-2-3-5-20(19)26/h2-9,11-12,15-16,27,32H,10,13-14H2,1H3,(H,28,35)(H,29,30,31,33)/b27-12+
• InChIKey: NLVIXVKNJVHSBM-KKMKTNMSSA-N
• XLogP: 4.54
• TPSA: 118.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.05
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[4-(3-methanimidoylazetidin-1-yl)-6-[(5-methylpyrazolidin-3-ylidene)amino]pyrimidin-2-yl]sulfanylphenyl]benzamide?

The IUPAC name of 2-chloro-N-[4-[4-(3-methanimidoylazetidin-1-yl)-6-[(5-methylpyrazolidin-3-ylidene)amino]pyrimidin-2-yl]sulfanylphenyl]benzamide (CID 173497639) is 2-chloro-N-[4-[4-(3-methanimidoylazetidin-1-yl)-6-[(5-methylpyrazolidin-3-ylidene)amino]pyrimidin-2-yl]sulfanylphenyl]benzamide.

What is the SMILES notation for 2-chloro-N-[4-[4-(3-methanimidoylazetidin-1-yl)-6-[(5-methylpyrazolidin-3-ylidene)amino]pyrimidin-2-yl]sulfanylphenyl]benzamide?

The canonical SMILES for 2-chloro-N-[4-[4-(3-methanimidoylazetidin-1-yl)-6-[(5-methylpyrazolidin-3-ylidene)amino]pyrimidin-2-yl]sulfanylphenyl]benzamide is [H]/N=C/C1CN(c2cc(N=C3CC(C)NN3)nc(Sc3ccc(NC(=O)c4ccccc4Cl)cc3)n2)C1.

What is the InChIKey of 2-chloro-N-[4-[4-(3-methanimidoylazetidin-1-yl)-6-[(5-methylpyrazolidin-3-ylidene)amino]pyrimidin-2-yl]sulfanylphenyl]benzamide?

The InChIKey is NLVIXVKNJVHSBM-KKMKTNMSSA-N. The full InChI is InChI=1S/C25H25ClN8OS/c1-15-10-22(33-32-15)29-21-11-23(34-13-16(12-27)14-34)31-25(30-21)36-18-8-6-17(7-9-18)28-24(35)19-4-2-3-5-20(19)26/h2-9,11-12,15-16,27,32H,10,13-14H2,1H3,(H,28,35)(H,29,30,31,33)/b27-12+.

What are the key properties of 2-chloro-N-[4-[4-(3-methanimidoylazetidin-1-yl)-6-[(5-methylpyrazolidin-3-ylidene)amino]pyrimidin-2-yl]sulfanylphenyl]benzamide?

2-chloro-N-[4-[4-(3-methanimidoylazetidin-1-yl)-6-[(5-methylpyrazolidin-3-ylidene)amino]pyrimidin-2-yl]sulfanylphenyl]benzamide has a molecular weight of 521.05 g/mol, XLogP of 4.54, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[4-[4-(3-methanimidoylazetidin-1-yl)-6-[(5-methylpyrazolidin-3-ylidene)amino]pyrimidin-2-yl]sulfanylphenyl]benzamide is sourced from PubChem (CID 173497639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).