1-[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]-[2-[[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]-[[3-[[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]-2-piperazin-1-ylphenyl]methyl]pyrrolidin-1-yl]methyl]amino]-2-piperazin-1-ylphenyl]methyl]cyclopropyl]amino]-2-piperazin-1-ylphenyl]-N-(oxetan-3-yl)methanesulfonamide

C80H80Cl6N20O6S4 — CID 155214763

About 1-[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]-[2-[[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]-[[3-[[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]-2-piperazin-1-ylphenyl]methyl]pyrrolidin-1-yl]methyl]amino]-2-piperazin-1-ylphenyl]methyl]cyclopropyl]amino]-2-piperazin-1-ylphenyl]-N-(oxetan-3-yl)methanesulfonamide

1-[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]-[2-[[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]-[[3-[[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]-2-piperazin-1-ylphenyl]methyl]pyrrolidin-1-yl]methyl]amino]-2-piperazin-1-ylphenyl]methyl]cyclopropyl]amino]-2-piperazin-1-ylphenyl]-N-(oxetan-3-yl)methanesulfonamide (PubChem CID 155214763) has the molecular formula C80H80Cl6N20O6S4 and a molecular weight of 1758.64 g/mol. Its IUPAC name is 1-[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]-[2-[[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]-[[3-[[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]-2-piperazin-1-ylphenyl]methyl]pyrrolidin-1-yl]methyl]amino]-2-piperazin-1-ylphenyl]methyl]cyclopropyl]amino]-2-piperazin-1-ylphenyl]-N-(oxetan-3-yl)methanesulfonamide.

Molecular Properties

• Compound Name: 1-[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]-[2-[[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]-[[3-[[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]-2-piperazin-1-ylphenyl]methyl]pyrrolidin-1-yl]methyl]amino]-2-piperazin-1-ylphenyl]methyl]cyclopropyl]amino]-2-piperazin-1-ylphenyl]-N-(oxetan-3-yl)methanesulfonamide
• PubChem CID: 155214763
• Molecular Formula: C80H80Cl6N20O6S4
• Molecular Weight: 1758.64 g/mol
• Exact Mass: 1754.36
• IUPAC Name: 1-[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]-[2-[[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]-[[3-[[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]-2-piperazin-1-ylphenyl]methyl]pyrrolidin-1-yl]methyl]amino]-2-piperazin-1-ylphenyl]methyl]cyclopropyl]amino]-2-piperazin-1-ylphenyl]-N-(oxetan-3-yl)methanesulfonamide
• SMILES: O=C1c2cnc(Nc3ccc(N4CCNCC4)c(CC4CCN(CN(c5ccc(N6CCNCC6)c(CC6CC6N(c6ccc(N7CCNCC7)c(CS(=O)(=O)NC7COC7)c6)c6ncc7c(n6)SCN(c6c(Cl)cccc6Cl)C7=O)c5)c5ncc6c(n5)SCN(c5c(Cl)cccc5Cl)C6=O)C4)c3)nc2SCN1c1c(Cl)cccc1Cl
• InChI: InChI=1S/C80H80Cl6N20O6S4/c81-59-4-1-5-60(82)69(59)103-44-113-72-56(75(103)107)36-90-78(94-72)93-52-10-13-65(99-24-17-87-18-25-99)48(32-52)30-47-16-23-98(39-47)43-102(79-91-37-57-73(95-79)114-45-104(76(57)108)70-61(83)6-2-7-62(70)84)54-11-14-66(100-26-19-88-20-27-100)49(33-54)31-50-35-68(50)106(80-92-38-58-74(96-80)115-46-105(77(58)109)71-63(85)8-3-9-64(71)86)55-12-15-67(101-28-21-89-22-29-101)51(34-55)42-116(110,111)97-53-40-112-41-53/h1-15,32-34,36-38,47,50,53,68,87-89,97H,16-31,35,39-46H2,(H,90,93,94)
• InChIKey: GBMPYFSTQFTLHA-UHFFFAOYSA-N
• XLogP: 13.33
• TPSA: 261.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 23
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1758.64
LogP ≤ 5	13.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]-[2-[[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]-[[3-[[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]-2-piperazin-1-ylphenyl]methyl]pyrrolidin-1-yl]methyl]amino]-2-piperazin-1-ylphenyl]methyl]cyclopropyl]amino]-2-piperazin-1-ylphenyl]-N-(oxetan-3-yl)methanesulfonamide?

The IUPAC name of 1-[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]-[2-[[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]-[[3-[[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]-2-piperazin-1-ylphenyl]methyl]pyrrolidin-1-yl]methyl]amino]-2-piperazin-1-ylphenyl]methyl]cyclopropyl]amino]-2-piperazin-1-ylphenyl]-N-(oxetan-3-yl)methanesulfonamide (CID 155214763) is 1-[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]-[2-[[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]-[[3-[[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]-2-piperazin-1-ylphenyl]methyl]pyrrolidin-1-yl]methyl]amino]-2-piperazin-1-ylphenyl]methyl]cyclopropyl]amino]-2-piperazin-1-ylphenyl]-N-(oxetan-3-yl)methanesulfonamide.

What is the SMILES notation for 1-[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]-[2-[[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]-[[3-[[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]-2-piperazin-1-ylphenyl]methyl]pyrrolidin-1-yl]methyl]amino]-2-piperazin-1-ylphenyl]methyl]cyclopropyl]amino]-2-piperazin-1-ylphenyl]-N-(oxetan-3-yl)methanesulfonamide?

The canonical SMILES for 1-[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]-[2-[[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]-[[3-[[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]-2-piperazin-1-ylphenyl]methyl]pyrrolidin-1-yl]methyl]amino]-2-piperazin-1-ylphenyl]methyl]cyclopropyl]amino]-2-piperazin-1-ylphenyl]-N-(oxetan-3-yl)methanesulfonamide is O=C1c2cnc(Nc3ccc(N4CCNCC4)c(CC4CCN(CN(c5ccc(N6CCNCC6)c(CC6CC6N(c6ccc(N7CCNCC7)c(CS(=O)(=O)NC7COC7)c6)c6ncc7c(n6)SCN(c6c(Cl)cccc6Cl)C7=O)c5)c5ncc6c(n5)SCN(c5c(Cl)cccc5Cl)C6=O)C4)c3)nc2SCN1c1c(Cl)cccc1Cl.

What is the InChIKey of 1-[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]-[2-[[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]-[[3-[[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]-2-piperazin-1-ylphenyl]methyl]pyrrolidin-1-yl]methyl]amino]-2-piperazin-1-ylphenyl]methyl]cyclopropyl]amino]-2-piperazin-1-ylphenyl]-N-(oxetan-3-yl)methanesulfonamide?

The InChIKey is GBMPYFSTQFTLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H80Cl6N20O6S4/c81-59-4-1-5-60(82)69(59)103-44-113-72-56(75(103)107)36-90-78(94-72)93-52-10-13-65(99-24-17-87-18-25-99)48(32-52)30-47-16-23-98(39-47)43-102(79-91-37-57-73(95-79)114-45-104(76(57)108)70-61(83)6-2-7-62(70)84)54-11-14-66(100-26-19-88-20-27-100)49(33-54)31-50-35-68(50)106(80-92-38-58-74(96-80)115-46-105(77(58)109)71-63(85)8-3-9-64(71)86)55-12-15-67(101-28-21-89-22-29-101)51(34-55)42-116(110,111)97-53-40-112-41-53/h1-15,32-34,36-38,47,50,53,68,87-89,97H,16-31,35,39-46H2,(H,90,93,94).

What are the key properties of 1-[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]-[2-[[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]-[[3-[[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]-2-piperazin-1-ylphenyl]methyl]pyrrolidin-1-yl]methyl]amino]-2-piperazin-1-ylphenyl]methyl]cyclopropyl]amino]-2-piperazin-1-ylphenyl]-N-(oxetan-3-yl)methanesulfonamide?

1-[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]-[2-[[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]-[[3-[[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]-2-piperazin-1-ylphenyl]methyl]pyrrolidin-1-yl]methyl]amino]-2-piperazin-1-ylphenyl]methyl]cyclopropyl]amino]-2-piperazin-1-ylphenyl]-N-(oxetan-3-yl)methanesulfonamide has a molecular weight of 1758.64 g/mol, XLogP of 13.33, 23 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]-[2-[[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]-[[3-[[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]-2-piperazin-1-ylphenyl]methyl]pyrrolidin-1-yl]methyl]amino]-2-piperazin-1-ylphenyl]methyl]cyclopropyl]amino]-2-piperazin-1-ylphenyl]-N-(oxetan-3-yl)methanesulfonamide is sourced from PubChem (CID 155214763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).