N-[[3-[2-[2-[4-[2-[2-(4-hydroxy-3-methoxyphenyl)ethylamino]-4-[3-[[methylsulfonyl(piperidin-3-yl)amino]methyl]phenyl]pyrimidin-5-yl]oxyphenyl]ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-3-ylmethanesulfonamide

C51H62N10O7S2 — CID 155117244

IUPACN-[[3-[2-[2-[4-[2-[2-(4-hydroxy-3-methoxyphenyl)ethylamino]-4-[3-[[methylsulfonyl(piperidin-3-yl)amino]methyl]phenyl]pyrimidin-5-yl]oxyphenyl]ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-3-ylmethanesulfonamide
SMILESCOc1cc(CCNc2ncc(Oc3ccc(CCNc4nccc(-c5cccc(CN(C6CCCNC6)S(C)(=O)=O)c5)n4)cc3)c(-c3cccc(CN(C4CCCNC4)S(C)(=O)=O)c3)n2)ccc1O
InChIInChI=1S/C51H62N10O7S2/c1-67-47-30-37(16-19-46(47)62)21-26-55-51-57-33-48(49(59-51)41-11-5-9-39(29-41)35-61(70(3,65)66)43-13-7-24-53-32-43)68-44-17-14-36(15-18-44)20-25-54-50-56-27-22-45(58-50)40-10-4-8-38(28-40)34-60(69(2,63)64)42-12-6-23-52-31-42/h4-5,8-11,14-19,22,27-30,33,42-43,52-53,62H,6-7,12-13,20-21,23-26,31-32,34-35H2,1-3H3,(H,54,56,58)(H,55,57,59)
InChIKeyLEGMHFPAXYPYFS-UHFFFAOYSA-N
MW991.25 g/mol
LogP6.44
Rot. Bonds21

About N-[[3-[2-[2-[4-[2-[2-(4-hydroxy-3-methoxyphenyl)ethylamino]-4-[3-[[methylsulfonyl(piperidin-3-yl)amino]methyl]phenyl]pyrimidin-5-yl]oxyphenyl]ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-3-ylmethanesulfonamide

N-[[3-[2-[2-[4-[2-[2-(4-hydroxy-3-methoxyphenyl)ethylamino]-4-[3-[[methylsulfonyl(piperidin-3-yl)amino]methyl]phenyl]pyrimidin-5-yl]oxyphenyl]ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-3-ylmethanesulfonamide (PubChem CID 155117244) has the molecular formula C51H62N10O7S2 and a molecular weight of 991.25 g/mol. Its IUPAC name is N-[[3-[2-[2-[4-[2-[2-(4-hydroxy-3-methoxyphenyl)ethylamino]-4-[3-[[methylsulfonyl(piperidin-3-yl)amino]methyl]phenyl]pyrimidin-5-yl]oxyphenyl]ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-3-ylmethanesulfonamide.

Molecular Properties

Compound NameN-[[3-[2-[2-[4-[2-[2-(4-hydroxy-3-methoxyphenyl)ethylamino]-4-[3-[[methylsulfonyl(piperidin-3-yl)amino]methyl]phenyl]pyrimidin-5-yl]oxyphenyl]ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-3-ylmethanesulfonamide
PubChem CID155117244
Molecular FormulaC51H62N10O7S2
Molecular Weight991.25 g/mol
Exact Mass990.42
IUPAC NameN-[[3-[2-[2-[4-[2-[2-(4-hydroxy-3-methoxyphenyl)ethylamino]-4-[3-[[methylsulfonyl(piperidin-3-yl)amino]methyl]phenyl]pyrimidin-5-yl]oxyphenyl]ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-3-ylmethanesulfonamide
SMILESCOc1cc(CCNc2ncc(Oc3ccc(CCNc4nccc(-c5cccc(CN(C6CCCNC6)S(C)(=O)=O)c5)n4)cc3)c(-c3cccc(CN(C4CCCNC4)S(C)(=O)=O)c3)n2)ccc1O
InChIInChI=1S/C51H62N10O7S2/c1-67-47-30-37(16-19-46(47)62)21-26-55-51-57-33-48(49(59-51)41-11-5-9-39(29-41)35-61(70(3,65)66)43-13-7-24-53-32-43)68-44-17-14-36(15-18-44)20-25-54-50-56-27-22-45(58-50)40-10-4-8-38(28-40)34-60(69(2,63)64)42-12-6-23-52-31-42/h4-5,8-11,14-19,22,27-30,33,42-43,52-53,62H,6-7,12-13,20-21,23-26,31-32,34-35H2,1-3H3,(H,54,56,58)(H,55,57,59)
InChIKeyLEGMHFPAXYPYFS-UHFFFAOYSA-N
XLogP6.44
TPSA213.13 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500991.25
LogP ≤ 56.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Analyze N-[[3-[2-[2-[4-[2-[2-(4-hydroxy-3-methoxyphenyl)ethylamino]-4-[3-[[methylsulfonyl(piperidin-3-yl)amino]methyl]phenyl]pyrimidin-5-yl]oxyphenyl]ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-3-ylmethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-[2-[4-[2-[2-(4-hydroxy-3-methoxyphenyl)ethylamino]-4-[3-[[methylsulfonyl(piperidin-3-yl)amino]methyl]phenyl]pyrimidin-5-yl]oxyphenyl]ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-3-ylmethanesulfonamide?
The IUPAC name of N-[[3-[2-[2-[4-[2-[2-(4-hydroxy-3-methoxyphenyl)ethylamino]-4-[3-[[methylsulfonyl(piperidin-3-yl)amino]methyl]phenyl]pyrimidin-5-yl]oxyphenyl]ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-3-ylmethanesulfonamide (CID 155117244) is N-[[3-[2-[2-[4-[2-[2-(4-hydroxy-3-methoxyphenyl)ethylamino]-4-[3-[[methylsulfonyl(piperidin-3-yl)amino]methyl]phenyl]pyrimidin-5-yl]oxyphenyl]ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-3-ylmethanesulfonamide.
What is the SMILES notation for N-[[3-[2-[2-[4-[2-[2-(4-hydroxy-3-methoxyphenyl)ethylamino]-4-[3-[[methylsulfonyl(piperidin-3-yl)amino]methyl]phenyl]pyrimidin-5-yl]oxyphenyl]ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-3-ylmethanesulfonamide?
The canonical SMILES for N-[[3-[2-[2-[4-[2-[2-(4-hydroxy-3-methoxyphenyl)ethylamino]-4-[3-[[methylsulfonyl(piperidin-3-yl)amino]methyl]phenyl]pyrimidin-5-yl]oxyphenyl]ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-3-ylmethanesulfonamide is COc1cc(CCNc2ncc(Oc3ccc(CCNc4nccc(-c5cccc(CN(C6CCCNC6)S(C)(=O)=O)c5)n4)cc3)c(-c3cccc(CN(C4CCCNC4)S(C)(=O)=O)c3)n2)ccc1O.
What is the InChIKey of N-[[3-[2-[2-[4-[2-[2-(4-hydroxy-3-methoxyphenyl)ethylamino]-4-[3-[[methylsulfonyl(piperidin-3-yl)amino]methyl]phenyl]pyrimidin-5-yl]oxyphenyl]ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-3-ylmethanesulfonamide?
The InChIKey is LEGMHFPAXYPYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H62N10O7S2/c1-67-47-30-37(16-19-46(47)62)21-26-55-51-57-33-48(49(59-51)41-11-5-9-39(29-41)35-61(70(3,65)66)43-13-7-24-53-32-43)68-44-17-14-36(15-18-44)20-25-54-50-56-27-22-45(58-50)40-10-4-8-38(28-40)34-60(69(2,63)64)42-12-6-23-52-31-42/h4-5,8-11,14-19,22,27-30,33,42-43,52-53,62H,6-7,12-13,20-21,23-26,31-32,34-35H2,1-3H3,(H,54,56,58)(H,55,57,59).
What are the key properties of N-[[3-[2-[2-[4-[2-[2-(4-hydroxy-3-methoxyphenyl)ethylamino]-4-[3-[[methylsulfonyl(piperidin-3-yl)amino]methyl]phenyl]pyrimidin-5-yl]oxyphenyl]ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-3-ylmethanesulfonamide?
N-[[3-[2-[2-[4-[2-[2-(4-hydroxy-3-methoxyphenyl)ethylamino]-4-[3-[[methylsulfonyl(piperidin-3-yl)amino]methyl]phenyl]pyrimidin-5-yl]oxyphenyl]ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-3-ylmethanesulfonamide has a molecular weight of 991.25 g/mol, XLogP of 6.44, 21 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-[2-[4-[2-[2-(4-hydroxy-3-methoxyphenyl)ethylamino]-4-[3-[[methylsulfonyl(piperidin-3-yl)amino]methyl]phenyl]pyrimidin-5-yl]oxyphenyl]ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-3-ylmethanesulfonamide is sourced from PubChem (CID 155117244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).