N-cyclopropyl-4-[5,5-dihydroxy-2-[4-(4-methylpiperazin-1-yl)anilino]-6-propylpyrimido[5,4-c][2,1]benzothiazin-8-yl]benzamide

C34H39N7O3S — CID 71207901

About N-cyclopropyl-4-[5,5-dihydroxy-2-[4-(4-methylpiperazin-1-yl)anilino]-6-propylpyrimido[5,4-c][2,1]benzothiazin-8-yl]benzamide

N-cyclopropyl-4-[5,5-dihydroxy-2-[4-(4-methylpiperazin-1-yl)anilino]-6-propylpyrimido[5,4-c][2,1]benzothiazin-8-yl]benzamide (PubChem CID 71207901) has the molecular formula C34H39N7O3S and a molecular weight of 625.80 g/mol. Its IUPAC name is N-cyclopropyl-4-[5,5-dihydroxy-2-[4-(4-methylpiperazin-1-yl)anilino]-6-propylpyrimido[5,4-c][2,1]benzothiazin-8-yl]benzamide.

Molecular Properties

• Compound Name: N-cyclopropyl-4-[5,5-dihydroxy-2-[4-(4-methylpiperazin-1-yl)anilino]-6-propylpyrimido[5,4-c][2,1]benzothiazin-8-yl]benzamide
• PubChem CID: 71207901
• Molecular Formula: C34H39N7O3S
• Molecular Weight: 625.80 g/mol
• Exact Mass: 625.28
• IUPAC Name: N-cyclopropyl-4-[5,5-dihydroxy-2-[4-(4-methylpiperazin-1-yl)anilino]-6-propylpyrimido[5,4-c][2,1]benzothiazin-8-yl]benzamide
• SMILES: CCCN1c2cc(-c3ccc(C(=O)NC4CC4)cc3)ccc2-c2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2S1(O)O
• InChI: InChI=1S/C34H39N7O3S/c1-3-16-41-30-21-25(23-4-6-24(7-5-23)33(42)36-26-9-10-26)8-15-29(30)32-31(45(41,43)44)22-35-34(38-32)37-27-11-13-28(14-12-27)40-19-17-39(2)18-20-40/h4-8,11-15,21-22,26,43-44H,3,9-10,16-20H2,1-2H3,(H,36,42)(H,35,37,38)
• InChIKey: AOVCLLDXOFRXAN-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 117.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.80
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[5,5-dihydroxy-2-[4-(4-methylpiperazin-1-yl)anilino]-6-propylpyrimido[5,4-c][2,1]benzothiazin-8-yl]benzamide?

The IUPAC name of N-cyclopropyl-4-[5,5-dihydroxy-2-[4-(4-methylpiperazin-1-yl)anilino]-6-propylpyrimido[5,4-c][2,1]benzothiazin-8-yl]benzamide (CID 71207901) is N-cyclopropyl-4-[5,5-dihydroxy-2-[4-(4-methylpiperazin-1-yl)anilino]-6-propylpyrimido[5,4-c][2,1]benzothiazin-8-yl]benzamide.

What is the SMILES notation for N-cyclopropyl-4-[5,5-dihydroxy-2-[4-(4-methylpiperazin-1-yl)anilino]-6-propylpyrimido[5,4-c][2,1]benzothiazin-8-yl]benzamide?

The canonical SMILES for N-cyclopropyl-4-[5,5-dihydroxy-2-[4-(4-methylpiperazin-1-yl)anilino]-6-propylpyrimido[5,4-c][2,1]benzothiazin-8-yl]benzamide is CCCN1c2cc(-c3ccc(C(=O)NC4CC4)cc3)ccc2-c2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2S1(O)O.

What is the InChIKey of N-cyclopropyl-4-[5,5-dihydroxy-2-[4-(4-methylpiperazin-1-yl)anilino]-6-propylpyrimido[5,4-c][2,1]benzothiazin-8-yl]benzamide?

The InChIKey is AOVCLLDXOFRXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N7O3S/c1-3-16-41-30-21-25(23-4-6-24(7-5-23)33(42)36-26-9-10-26)8-15-29(30)32-31(45(41,43)44)22-35-34(38-32)37-27-11-13-28(14-12-27)40-19-17-39(2)18-20-40/h4-8,11-15,21-22,26,43-44H,3,9-10,16-20H2,1-2H3,(H,36,42)(H,35,37,38).

What are the key properties of N-cyclopropyl-4-[5,5-dihydroxy-2-[4-(4-methylpiperazin-1-yl)anilino]-6-propylpyrimido[5,4-c][2,1]benzothiazin-8-yl]benzamide?

N-cyclopropyl-4-[5,5-dihydroxy-2-[4-(4-methylpiperazin-1-yl)anilino]-6-propylpyrimido[5,4-c][2,1]benzothiazin-8-yl]benzamide has a molecular weight of 625.80 g/mol, XLogP of 6.45, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-4-[5,5-dihydroxy-2-[4-(4-methylpiperazin-1-yl)anilino]-6-propylpyrimido[5,4-c][2,1]benzothiazin-8-yl]benzamide is sourced from PubChem (CID 71207901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).