1-[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]-[2-[[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]phenyl]methyl]cyclopropyl]amino]-2-[4-(dimethylamino)piperidin-1-yl]phenyl]-N-[2-[N-[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]-4-[4-(dimethylamino)piperidin-1-yl]-3-(methanesulfonamidomethyl)anilino]oxetan-3-yl]methanesulfonamide

C85H92Cl6N20O11S2 — CID 155214769

About 1-[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]-[2-[[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]phenyl]methyl]cyclopropyl]amino]-2-[4-(dimethylamino)piperidin-1-yl]phenyl]-N-[2-[N-[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]-4-[4-(dimethylamino)piperidin-1-yl]-3-(methanesulfonamidomethyl)anilino]oxetan-3-yl]methanesulfonamide

1-[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]-[2-[[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]phenyl]methyl]cyclopropyl]amino]-2-[4-(dimethylamino)piperidin-1-yl]phenyl]-N-[2-[N-[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]-4-[4-(dimethylamino)piperidin-1-yl]-3-(methanesulfonamidomethyl)anilino]oxetan-3-yl]methanesulfonamide (PubChem CID 155214769) has the molecular formula C85H92Cl6N20O11S2 and a molecular weight of 1846.65 g/mol. Its IUPAC name is 1-[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]-[2-[[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]phenyl]methyl]cyclopropyl]amino]-2-[4-(dimethylamino)piperidin-1-yl]phenyl]-N-[2-[N-[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]-4-[4-(dimethylamino)piperidin-1-yl]-3-(methanesulfonamidomethyl)anilino]oxetan-3-yl]methanesulfonamide.

Molecular Properties

• Compound Name: 1-[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]-[2-[[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]phenyl]methyl]cyclopropyl]amino]-2-[4-(dimethylamino)piperidin-1-yl]phenyl]-N-[2-[N-[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]-4-[4-(dimethylamino)piperidin-1-yl]-3-(methanesulfonamidomethyl)anilino]oxetan-3-yl]methanesulfonamide
• PubChem CID: 155214769
• Molecular Formula: C85H92Cl6N20O11S2
• Molecular Weight: 1846.65 g/mol
• Exact Mass: 1842.48
• IUPAC Name: 1-[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]-[2-[[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]phenyl]methyl]cyclopropyl]amino]-2-[4-(dimethylamino)piperidin-1-yl]phenyl]-N-[2-[N-[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]-4-[4-(dimethylamino)piperidin-1-yl]-3-(methanesulfonamidomethyl)anilino]oxetan-3-yl]methanesulfonamide
• SMILES: CN(C)C1CCN(c2ccc(N(c3ncc4c(n3)OCN(c3c(Cl)cccc3Cl)C4=O)C3OCC3NS(=O)(=O)Cc3cc(N(c4ncc5c(n4)OCN(c4c(Cl)cccc4Cl)C5=O)C4CC4Cc4cc(Nc5ncc6c(n5)OCN(c5c(Cl)cccc5Cl)C6=O)ccc4N4CCC(N(C)C)CC4)ccc3N3CCC(N(C)C)CC3)cc2CNS(C)(=O)=O)CC1
• InChI: InChI=1S/C85H92Cl6N20O11S2/c1-101(2)54-23-29-104(30-24-54)69-20-17-53(96-83-92-41-59-76(97-83)120-46-107(79(59)112)73-62(86)11-8-12-63(73)87)36-49(69)35-50-39-72(50)110(84-93-42-60-77(98-84)121-47-108(80(60)113)74-64(88)13-9-14-65(74)89)57-18-22-71(106-33-27-56(28-34-106)103(5)6)52(38-57)45-124(117,118)100-68-44-119-82(68)111(85-94-43-61-78(99-85)122-48-109(81(61)114)75-66(90)15-10-16-67(75)91)58-19-21-70(51(37-58)40-95-123(7,115)116)105-31-25-55(26-32-105)102(3)4/h8-22,36-38,41-43,50,54-56,68,72,82,95,100H,23-35,39-40,44-48H2,1-7H3,(H,92,96,97)
• InChIKey: YVBOJSQJWDCJJR-UHFFFAOYSA-N
• XLogP: 13.10
• TPSA: 305.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 26
• Rotatable Bonds: 26
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1846.65
LogP ≤ 5	13.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	26

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]oxazin-7-yl]-[2-[[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]phenyl]methyl]cyclopropyl]amino]-2-[4-(dimethylamino)piperidin-1-yl]phenyl]-N-[2-[N-[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]-4-[4-(dimethylamino)piperidin-1-yl]-3-(methanesulfonamidomethyl)anilino]oxetan-3-yl]methanesulfonamide?

The IUPAC name of 1-[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]-[2-[[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]phenyl]methyl]cyclopropyl]amino]-2-[4-(dimethylamino)piperidin-1-yl]phenyl]-N-[2-[N-[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]-4-[4-(dimethylamino)piperidin-1-yl]-3-(methanesulfonamidomethyl)anilino]oxetan-3-yl]methanesulfonamide (CID 155214769) is 1-[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]-[2-[[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]phenyl]methyl]cyclopropyl]amino]-2-[4-(dimethylamino)piperidin-1-yl]phenyl]-N-[2-[N-[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]-4-[4-(dimethylamino)piperidin-1-yl]-3-(methanesulfonamidomethyl)anilino]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]oxazin-7-yl]-[2-[[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]phenyl]methyl]cyclopropyl]amino]-2-[4-(dimethylamino)piperidin-1-yl]phenyl]-N-[2-[N-[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]-4-[4-(dimethylamino)piperidin-1-yl]-3-(methanesulfonamidomethyl)anilino]oxetan-3-yl]methanesulfonamide?

The canonical SMILES for 1-[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]-[2-[[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]phenyl]methyl]cyclopropyl]amino]-2-[4-(dimethylamino)piperidin-1-yl]phenyl]-N-[2-[N-[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]-4-[4-(dimethylamino)piperidin-1-yl]-3-(methanesulfonamidomethyl)anilino]oxetan-3-yl]methanesulfonamide is CN(C)C1CCN(c2ccc(N(c3ncc4c(n3)OCN(c3c(Cl)cccc3Cl)C4=O)C3OCC3NS(=O)(=O)Cc3cc(N(c4ncc5c(n4)OCN(c4c(Cl)cccc4Cl)C5=O)C4CC4Cc4cc(Nc5ncc6c(n5)OCN(c5c(Cl)cccc5Cl)C6=O)ccc4N4CCC(N(C)C)CC4)ccc3N3CCC(N(C)C)CC3)cc2CNS(C)(=O)=O)CC1.

What is the InChIKey of 1-[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]-[2-[[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]phenyl]methyl]cyclopropyl]amino]-2-[4-(dimethylamino)piperidin-1-yl]phenyl]-N-[2-[N-[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]-4-[4-(dimethylamino)piperidin-1-yl]-3-(methanesulfonamidomethyl)anilino]oxetan-3-yl]methanesulfonamide?

The InChIKey is YVBOJSQJWDCJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H92Cl6N20O11S2/c1-101(2)54-23-29-104(30-24-54)69-20-17-53(96-83-92-41-59-76(97-83)120-46-107(79(59)112)73-62(86)11-8-12-63(73)87)36-49(69)35-50-39-72(50)110(84-93-42-60-77(98-84)121-47-108(80(60)113)74-64(88)13-9-14-65(74)89)57-18-22-71(106-33-27-56(28-34-106)103(5)6)52(38-57)45-124(117,118)100-68-44-119-82(68)111(85-94-43-61-78(99-85)122-48-109(81(61)114)75-66(90)15-10-16-67(75)91)58-19-21-70(51(37-58)40-95-123(7,115)116)105-31-25-55(26-32-105)102(3)4/h8-22,36-38,41-43,50,54-56,68,72,82,95,100H,23-35,39-40,44-48H2,1-7H3,(H,92,96,97).

What are the key properties of 1-[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]-[2-[[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]phenyl]methyl]cyclopropyl]amino]-2-[4-(dimethylamino)piperidin-1-yl]phenyl]-N-[2-[N-[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]-4-[4-(dimethylamino)piperidin-1-yl]-3-(methanesulfonamidomethyl)anilino]oxetan-3-yl]methanesulfonamide?

1-[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]-[2-[[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]phenyl]methyl]cyclopropyl]amino]-2-[4-(dimethylamino)piperidin-1-yl]phenyl]-N-[2-[N-[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]-4-[4-(dimethylamino)piperidin-1-yl]-3-(methanesulfonamidomethyl)anilino]oxetan-3-yl]methanesulfonamide has a molecular weight of 1846.65 g/mol, XLogP of 13.10, 26 rotatable bonds, 3 hydrogen bond donors, and 26 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]oxazin-7-yl]-[2-[[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]phenyl]methyl]cyclopropyl]amino]-2-[4-(dimethylamino)piperidin-1-yl]phenyl]-N-[2-[N-[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]-4-[4-(dimethylamino)piperidin-1-yl]-3-(methanesulfonamidomethyl)anilino]oxetan-3-yl]methanesulfonamide is sourced from PubChem (CID 155214769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).