3-[2-[[4-[[[2-[[4-(4-hydroxypiperidine-1-carbonyl)cyclohexyl]amino]-6-[8-(3-methylsulfonylpropoxy)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]methyl-methylsulfamoyl]amino]cyclohexyl]amino]pyrimidin-4-yl]-8-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridine

C49H65N13O8S2 — CID 90696804

IUPAC3-[2-[[4-[[[2-[[4-(4-hydroxypiperidine-1-carbonyl)cyclohexyl]amino]-6-[8-(3-methylsulfonylpropoxy)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]methyl-methylsulfamoyl]amino]cyclohexyl]amino]pyrimidin-4-yl]-8-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridine
SMILESCN(Cc1cc(-c2cnc3c(OCCCS(C)(=O)=O)cccn23)nc(NC2CCC(C(=O)N3CCC(O)CC3)CC2)n1)S(=O)(=O)NC1CCC(Nc2nccc(-c3cnc4c(C(C)(C)O)cccn34)n2)CC1
InChIInChI=1S/C49H65N13O8S2/c1-49(2,65)38-8-5-22-61-41(29-51-44(38)61)39-18-21-50-47(56-39)53-34-14-16-35(17-15-34)58-72(68,69)59(3)31-36-28-40(42-30-52-45-43(9-6-23-62(42)45)70-26-7-27-71(4,66)67)57-48(55-36)54-33-12-10-32(11-13-33)46(64)60-24-19-37(63)20-25-60/h5-6,8-9,18,21-23,28-30,32-35,37,58,63,65H,7,10-17,19-20,24-27,31H2,1-4H3,(H,50,53,56)(H,54,55,57)
InChIKeyNELFUENOXMBACA-UHFFFAOYSA-N
MW1028.28 g/mol
LogP4.58
Rot. Bonds18

About 3-[2-[[4-[[[2-[[4-(4-hydroxypiperidine-1-carbonyl)cyclohexyl]amino]-6-[8-(3-methylsulfonylpropoxy)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]methyl-methylsulfamoyl]amino]cyclohexyl]amino]pyrimidin-4-yl]-8-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridine

3-[2-[[4-[[[2-[[4-(4-hydroxypiperidine-1-carbonyl)cyclohexyl]amino]-6-[8-(3-methylsulfonylpropoxy)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]methyl-methylsulfamoyl]amino]cyclohexyl]amino]pyrimidin-4-yl]-8-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridine (PubChem CID 90696804) has the molecular formula C49H65N13O8S2 and a molecular weight of 1028.28 g/mol. Its IUPAC name is 3-[2-[[4-[[[2-[[4-(4-hydroxypiperidine-1-carbonyl)cyclohexyl]amino]-6-[8-(3-methylsulfonylpropoxy)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]methyl-methylsulfamoyl]amino]cyclohexyl]amino]pyrimidin-4-yl]-8-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridine.

Molecular Properties

Compound Name3-[2-[[4-[[[2-[[4-(4-hydroxypiperidine-1-carbonyl)cyclohexyl]amino]-6-[8-(3-methylsulfonylpropoxy)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]methyl-methylsulfamoyl]amino]cyclohexyl]amino]pyrimidin-4-yl]-8-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridine
PubChem CID90696804
Molecular FormulaC49H65N13O8S2
Molecular Weight1028.28 g/mol
Exact Mass1027.45
IUPAC Name3-[2-[[4-[[[2-[[4-(4-hydroxypiperidine-1-carbonyl)cyclohexyl]amino]-6-[8-(3-methylsulfonylpropoxy)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]methyl-methylsulfamoyl]amino]cyclohexyl]amino]pyrimidin-4-yl]-8-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridine
SMILESCN(Cc1cc(-c2cnc3c(OCCCS(C)(=O)=O)cccn23)nc(NC2CCC(C(=O)N3CCC(O)CC3)CC2)n1)S(=O)(=O)NC1CCC(Nc2nccc(-c3cnc4c(C(C)(C)O)cccn34)n2)CC1
InChIInChI=1S/C49H65N13O8S2/c1-49(2,65)38-8-5-22-61-41(29-51-44(38)61)39-18-21-50-47(56-39)53-34-14-16-35(17-15-34)58-72(68,69)59(3)31-36-28-40(42-30-52-45-43(9-6-23-62(42)45)70-26-7-27-71(4,66)67)57-48(55-36)54-33-12-10-32(11-13-33)46(64)60-24-19-37(63)20-25-60/h5-6,8-9,18,21-23,28-30,32-35,37,58,63,65H,7,10-17,19-20,24-27,31H2,1-4H3,(H,50,53,56)(H,54,55,57)
InChIKeyNELFUENOXMBACA-UHFFFAOYSA-N
XLogP4.58
TPSA263.77 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001028.28
LogP ≤ 54.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[2-[[4-[[[2-[[4-(4-hydroxypiperidine-1-carbonyl)cyclohexyl]amino]-6-[8-(3-methylsulfonylpropoxy)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]methyl-methylsulfamoyl]amino]cyclohexyl]amino]pyrimidin-4-yl]-8-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-[[[2-[[4-(4-hydroxypiperidine-1-carbonyl)cyclohexyl]amino]-6-[8-(3-methylsulfonylpropoxy)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]methyl-methylsulfamoyl]amino]cyclohexyl]amino]pyrimidin-4-yl]-8-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridine?
The IUPAC name of 3-[2-[[4-[[[2-[[4-(4-hydroxypiperidine-1-carbonyl)cyclohexyl]amino]-6-[8-(3-methylsulfonylpropoxy)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]methyl-methylsulfamoyl]amino]cyclohexyl]amino]pyrimidin-4-yl]-8-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridine (CID 90696804) is 3-[2-[[4-[[[2-[[4-(4-hydroxypiperidine-1-carbonyl)cyclohexyl]amino]-6-[8-(3-methylsulfonylpropoxy)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]methyl-methylsulfamoyl]amino]cyclohexyl]amino]pyrimidin-4-yl]-8-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridine.
What is the SMILES notation for 3-[2-[[4-[[[2-[[4-(4-hydroxypiperidine-1-carbonyl)cyclohexyl]amino]-6-[8-(3-methylsulfonylpropoxy)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]methyl-methylsulfamoyl]amino]cyclohexyl]amino]pyrimidin-4-yl]-8-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridine?
The canonical SMILES for 3-[2-[[4-[[[2-[[4-(4-hydroxypiperidine-1-carbonyl)cyclohexyl]amino]-6-[8-(3-methylsulfonylpropoxy)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]methyl-methylsulfamoyl]amino]cyclohexyl]amino]pyrimidin-4-yl]-8-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridine is CN(Cc1cc(-c2cnc3c(OCCCS(C)(=O)=O)cccn23)nc(NC2CCC(C(=O)N3CCC(O)CC3)CC2)n1)S(=O)(=O)NC1CCC(Nc2nccc(-c3cnc4c(C(C)(C)O)cccn34)n2)CC1.
What is the InChIKey of 3-[2-[[4-[[[2-[[4-(4-hydroxypiperidine-1-carbonyl)cyclohexyl]amino]-6-[8-(3-methylsulfonylpropoxy)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]methyl-methylsulfamoyl]amino]cyclohexyl]amino]pyrimidin-4-yl]-8-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridine?
The InChIKey is NELFUENOXMBACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H65N13O8S2/c1-49(2,65)38-8-5-22-61-41(29-51-44(38)61)39-18-21-50-47(56-39)53-34-14-16-35(17-15-34)58-72(68,69)59(3)31-36-28-40(42-30-52-45-43(9-6-23-62(42)45)70-26-7-27-71(4,66)67)57-48(55-36)54-33-12-10-32(11-13-33)46(64)60-24-19-37(63)20-25-60/h5-6,8-9,18,21-23,28-30,32-35,37,58,63,65H,7,10-17,19-20,24-27,31H2,1-4H3,(H,50,53,56)(H,54,55,57).
What are the key properties of 3-[2-[[4-[[[2-[[4-(4-hydroxypiperidine-1-carbonyl)cyclohexyl]amino]-6-[8-(3-methylsulfonylpropoxy)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]methyl-methylsulfamoyl]amino]cyclohexyl]amino]pyrimidin-4-yl]-8-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridine?
3-[2-[[4-[[[2-[[4-(4-hydroxypiperidine-1-carbonyl)cyclohexyl]amino]-6-[8-(3-methylsulfonylpropoxy)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]methyl-methylsulfamoyl]amino]cyclohexyl]amino]pyrimidin-4-yl]-8-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridine has a molecular weight of 1028.28 g/mol, XLogP of 4.58, 18 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-[[[2-[[4-(4-hydroxypiperidine-1-carbonyl)cyclohexyl]amino]-6-[8-(3-methylsulfonylpropoxy)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]methyl-methylsulfamoyl]amino]cyclohexyl]amino]pyrimidin-4-yl]-8-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridine is sourced from PubChem (CID 90696804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).