1-[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]-2-piperidin-4-ylphenyl]-N-[2-[N-[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]-3-(methanesulfonamidomethyl)-4-piperidin-4-ylanilino]oxetan-3-yl]methanesulfonamide

C52H52Cl4N12O9S2 — CID 155214771

About 1-[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]-2-piperidin-4-ylphenyl]-N-[2-[N-[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]-3-(methanesulfonamidomethyl)-4-piperidin-4-ylanilino]oxetan-3-yl]methanesulfonamide

1-[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]-2-piperidin-4-ylphenyl]-N-[2-[N-[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]-3-(methanesulfonamidomethyl)-4-piperidin-4-ylanilino]oxetan-3-yl]methanesulfonamide (PubChem CID 155214771) has the molecular formula C52H52Cl4N12O9S2 and a molecular weight of 1195.01 g/mol. Its IUPAC name is 1-[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]-2-piperidin-4-ylphenyl]-N-[2-[N-[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]-3-(methanesulfonamidomethyl)-4-piperidin-4-ylanilino]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]amino]-2-piperidin-4-ylphenyl]-N-[2-[N-[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]-3-(methanesulfonamidomethyl)-4-piperidin-4-ylanilino]oxetan-3-yl]methanesulfonamide
• PubChem CID: 155214771
• Molecular Formula: C52H52Cl4N12O9S2
• Molecular Weight: 1195.01 g/mol
• Exact Mass: 1192.22
• IUPAC Name: 1-[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]-2-piperidin-4-ylphenyl]-N-[2-[N-[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]-3-(methanesulfonamidomethyl)-4-piperidin-4-ylanilino]oxetan-3-yl]methanesulfonamide
• SMILES: CS(=O)(=O)NCc1cc(N(c2ncc3c(n2)OCN(c2c(Cl)cccc2Cl)C3=O)C2OCC2NS(=O)(=O)Cc2cc(Nc3ncc4c(n3)OCN(c3c(Cl)cccc3Cl)C4=O)ccc2C2CCNCC2)ccc1C1CCNCC1
• InChI: InChI=1S/C52H52Cl4N12O9S2/c1-78(71,72)61-22-31-21-34(9-11-35(31)29-12-16-57-17-13-29)68(52-60-24-38-47(64-52)77-28-67(49(38)70)45-41(55)6-3-7-42(45)56)50-43(25-75-50)65-79(73,74)26-32-20-33(8-10-36(32)30-14-18-58-19-15-30)62-51-59-23-37-46(63-51)76-27-66(48(37)69)44-39(53)4-2-5-40(44)54/h2-11,20-21,23-24,29-30,43,50,57-58,61,65H,12-19,22,25-28H2,1H3,(H,59,62,63)
• InChIKey: NUCJJWXRARQZFD-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 251.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1195.01
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

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]amino]-2-piperidin-4-ylphenyl]-N-[2-[N-[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]-3-(methanesulfonamidomethyl)-4-piperidin-4-ylanilino]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]amino]-2-piperidin-4-ylphenyl]-N-[2-[N-[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]-3-(methanesulfonamidomethyl)-4-piperidin-4-ylanilino]oxetan-3-yl]methanesulfonamide (CID 155214771) is 1-[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]-2-piperidin-4-ylphenyl]-N-[2-[N-[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]-3-(methanesulfonamidomethyl)-4-piperidin-4-ylanilino]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]amino]-2-piperidin-4-ylphenyl]-N-[2-[N-[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]-3-(methanesulfonamidomethyl)-4-piperidin-4-ylanilino]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]amino]-2-piperidin-4-ylphenyl]-N-[2-[N-[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]-3-(methanesulfonamidomethyl)-4-piperidin-4-ylanilino]oxetan-3-yl]methanesulfonamide is CS(=O)(=O)NCc1cc(N(c2ncc3c(n2)OCN(c2c(Cl)cccc2Cl)C3=O)C2OCC2NS(=O)(=O)Cc2cc(Nc3ncc4c(n3)OCN(c3c(Cl)cccc3Cl)C4=O)ccc2C2CCNCC2)ccc1C1CCNCC1.

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

The InChIKey is NUCJJWXRARQZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H52Cl4N12O9S2/c1-78(71,72)61-22-31-21-34(9-11-35(31)29-12-16-57-17-13-29)68(52-60-24-38-47(64-52)77-28-67(49(38)70)45-41(55)6-3-7-42(45)56)50-43(25-75-50)65-79(73,74)26-32-20-33(8-10-36(32)30-14-18-58-19-15-30)62-51-59-23-37-46(63-51)76-27-66(48(37)69)44-39(53)4-2-5-40(44)54/h2-11,20-21,23-24,29-30,43,50,57-58,61,65H,12-19,22,25-28H2,1H3,(H,59,62,63).

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

1-[5-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]-2-piperidin-4-ylphenyl]-N-[2-[N-[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]-3-(methanesulfonamidomethyl)-4-piperidin-4-ylanilino]oxetan-3-yl]methanesulfonamide has a molecular weight of 1195.01 g/mol, XLogP of 7.58, 16 rotatable bonds, 5 hydrogen bond donors, and 17 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]amino]-2-piperidin-4-ylphenyl]-N-[2-[N-[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]-3-(methanesulfonamidomethyl)-4-piperidin-4-ylanilino]oxetan-3-yl]methanesulfonamide is sourced from PubChem (CID 155214771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).