2-[3-[3-[1-[5-bromo-4-[1-(2-chloro-4-methylphenyl)ethylamino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]azetidin-1-yl]ethanol;2-[3-[3-[1-[5-chloro-4-[1-(2-chloro-4-methylphenyl)ethylamino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]azetidin-1-yl]ethanol;4-[1-[2-chloro-4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethylamino]-2-[3-[1-[1-(2-hydroxyethyl)azetidin-3-yl]piperidin-3-yl]azetidin-1-yl]pyrimidine-5-carbonitrile

C80H110BrCl4N19O4S — CID 159813728

IUPAC2-[3-[3-[1-[5-bromo-4-[1-(2-chloro-4-methylphenyl)ethylamino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]azetidin-1-yl]ethanol;2-[3-[3-[1-[5-chloro-4-[1-(2-chloro-4-methylphenyl)ethylamino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]azetidin-1-yl]ethanol;4-[1-[2-chloro-4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethylamino]-2-[3-[1-[1-(2-hydroxyethyl)azetidin-3-yl]piperidin-3-yl]azetidin-1-yl]pyrimidine-5-carbonitrile
SMILESC=S(C)(=O)c1ccc(C(C)Nc2nc(N3CC(C4CCCN(C5CN(CCO)C5)C4)C3)ncc2C#N)c(Cl)c1.Cc1ccc(C(C)Nc2nc(N3CC(C4CCCN(C5CN(CCO)C5)C4)C3)ncc2Br)c(Cl)c1.Cc1ccc(C(C)Nc2nc(N3CC(C4CCCN(C5CN(CCO)C5)C4)C3)ncc2Cl)c(Cl)c1
InChIInChI=1S/C28H38ClN7O2S.C26H36BrClN6O.C26H36Cl2N6O/c1-19(25-7-6-24(11-26(25)29)39(2,3)38)32-27-21(12-30)13-31-28(33-27)36-15-22(16-36)20-5-4-8-35(14-20)23-17-34(18-23)9-10-37;1-17-5-6-22(24(28)10-17)18(2)30-25-23(27)11-29-26(31-25)34-13-20(14-34)19-4-3-7-33(12-19)21-15-32(16-21)8-9-35;1-17-5-6-22(23(27)10-17)18(2)30-25-24(28)11-29-26(31-25)34-13-20(14-34)19-4-3-7-33(12-19)21-15-32(16-21)8-9-35/h6-7,11,13,19-20,22-23,37H,2,4-5,8-10,14-18H2,1,3H3,(H,31,32,33);2*5-6,10-11,18-21,35H,3-4,7-9,12-16H2,1-2H3,(H,29,30,31)
InChIKeyNLIVVZBNFXMRPX-UHFFFAOYSA-N
MW1655.67 g/mol
LogP10.99
Rot. Bonds25

About 2-[3-[3-[1-[5-bromo-4-[1-(2-chloro-4-methylphenyl)ethylamino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]azetidin-1-yl]ethanol;2-[3-[3-[1-[5-chloro-4-[1-(2-chloro-4-methylphenyl)ethylamino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]azetidin-1-yl]ethanol;4-[1-[2-chloro-4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethylamino]-2-[3-[1-[1-(2-hydroxyethyl)azetidin-3-yl]piperidin-3-yl]azetidin-1-yl]pyrimidine-5-carbonitrile

2-[3-[3-[1-[5-bromo-4-[1-(2-chloro-4-methylphenyl)ethylamino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]azetidin-1-yl]ethanol;2-[3-[3-[1-[5-chloro-4-[1-(2-chloro-4-methylphenyl)ethylamino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]azetidin-1-yl]ethanol;4-[1-[2-chloro-4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethylamino]-2-[3-[1-[1-(2-hydroxyethyl)azetidin-3-yl]piperidin-3-yl]azetidin-1-yl]pyrimidine-5-carbonitrile (PubChem CID 159813728) has the molecular formula C80H110BrCl4N19O4S and a molecular weight of 1655.67 g/mol. Its IUPAC name is 2-[3-[3-[1-[5-bromo-4-[1-(2-chloro-4-methylphenyl)ethylamino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]azetidin-1-yl]ethanol;2-[3-[3-[1-[5-chloro-4-[1-(2-chloro-4-methylphenyl)ethylamino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]azetidin-1-yl]ethanol;4-[1-[2-chloro-4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethylamino]-2-[3-[1-[1-(2-hydroxyethyl)azetidin-3-yl]piperidin-3-yl]azetidin-1-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[3-[3-[1-[5-bromo-4-[1-(2-chloro-4-methylphenyl)ethylamino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]azetidin-1-yl]ethanol;2-[3-[3-[1-[5-chloro-4-[1-(2-chloro-4-methylphenyl)ethylamino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]azetidin-1-yl]ethanol;4-[1-[2-chloro-4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethylamino]-2-[3-[1-[1-(2-hydroxyethyl)azetidin-3-yl]piperidin-3-yl]azetidin-1-yl]pyrimidine-5-carbonitrile
PubChem CID159813728
Molecular FormulaC80H110BrCl4N19O4S
Molecular Weight1655.67 g/mol
Exact Mass1651.66
IUPAC Name2-[3-[3-[1-[5-bromo-4-[1-(2-chloro-4-methylphenyl)ethylamino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]azetidin-1-yl]ethanol;2-[3-[3-[1-[5-chloro-4-[1-(2-chloro-4-methylphenyl)ethylamino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]azetidin-1-yl]ethanol;4-[1-[2-chloro-4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethylamino]-2-[3-[1-[1-(2-hydroxyethyl)azetidin-3-yl]piperidin-3-yl]azetidin-1-yl]pyrimidine-5-carbonitrile
SMILESC=S(C)(=O)c1ccc(C(C)Nc2nc(N3CC(C4CCCN(C5CN(CCO)C5)C4)C3)ncc2C#N)c(Cl)c1.Cc1ccc(C(C)Nc2nc(N3CC(C4CCCN(C5CN(CCO)C5)C4)C3)ncc2Br)c(Cl)c1.Cc1ccc(C(C)Nc2nc(N3CC(C4CCCN(C5CN(CCO)C5)C4)C3)ncc2Cl)c(Cl)c1
InChIInChI=1S/C28H38ClN7O2S.C26H36BrClN6O.C26H36Cl2N6O/c1-19(25-7-6-24(11-26(25)29)39(2,3)38)32-27-21(12-30)13-31-28(33-27)36-15-22(16-36)20-5-4-8-35(14-20)23-17-34(18-23)9-10-37;1-17-5-6-22(24(28)10-17)18(2)30-25-23(27)11-29-26(31-25)34-13-20(14-34)19-4-3-7-33(12-19)21-15-32(16-21)8-9-35;1-17-5-6-22(23(27)10-17)18(2)30-25-24(28)11-29-26(31-25)34-13-20(14-34)19-4-3-7-33(12-19)21-15-32(16-21)8-9-35/h6-7,11,13,19-20,22-23,37H,2,4-5,8-10,14-18H2,1,3H3,(H,31,32,33);2*5-6,10-11,18-21,35H,3-4,7-9,12-16H2,1-2H3,(H,29,30,31)
InChIKeyNLIVVZBNFXMRPX-UHFFFAOYSA-N
XLogP10.99
TPSA244.14 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds25
Heavy Atoms109
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001655.67
LogP ≤ 510.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze 2-[3-[3-[1-[5-bromo-4-[1-(2-chloro-4-methylphenyl)ethylamino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]azetidin-1-yl]ethanol;2-[3-[3-[1-[5-chloro-4-[1-(2-chloro-4-methylphenyl)ethylamino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]azetidin-1-yl]ethanol;4-[1-[2-chloro-4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethylamino]-2-[3-[1-[1-(2-hydroxyethyl)azetidin-3-yl]piperidin-3-yl]azetidin-1-yl]pyrimidine-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[1-[5-bromo-4-[1-(2-chloro-4-methylphenyl)ethylamino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]azetidin-1-yl]ethanol;2-[3-[3-[1-[5-chloro-4-[1-(2-chloro-4-methylphenyl)ethylamino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]azetidin-1-yl]ethanol;4-[1-[2-chloro-4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethylamino]-2-[3-[1-[1-(2-hydroxyethyl)azetidin-3-yl]piperidin-3-yl]azetidin-1-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[3-[3-[1-[5-bromo-4-[1-(2-chloro-4-methylphenyl)ethylamino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]azetidin-1-yl]ethanol;2-[3-[3-[1-[5-chloro-4-[1-(2-chloro-4-methylphenyl)ethylamino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]azetidin-1-yl]ethanol;4-[1-[2-chloro-4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethylamino]-2-[3-[1-[1-(2-hydroxyethyl)azetidin-3-yl]piperidin-3-yl]azetidin-1-yl]pyrimidine-5-carbonitrile (CID 159813728) is 2-[3-[3-[1-[5-bromo-4-[1-(2-chloro-4-methylphenyl)ethylamino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]azetidin-1-yl]ethanol;2-[3-[3-[1-[5-chloro-4-[1-(2-chloro-4-methylphenyl)ethylamino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]azetidin-1-yl]ethanol;4-[1-[2-chloro-4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethylamino]-2-[3-[1-[1-(2-hydroxyethyl)azetidin-3-yl]piperidin-3-yl]azetidin-1-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[3-[3-[1-[5-bromo-4-[1-(2-chloro-4-methylphenyl)ethylamino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]azetidin-1-yl]ethanol;2-[3-[3-[1-[5-chloro-4-[1-(2-chloro-4-methylphenyl)ethylamino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]azetidin-1-yl]ethanol;4-[1-[2-chloro-4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethylamino]-2-[3-[1-[1-(2-hydroxyethyl)azetidin-3-yl]piperidin-3-yl]azetidin-1-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[3-[3-[1-[5-bromo-4-[1-(2-chloro-4-methylphenyl)ethylamino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]azetidin-1-yl]ethanol;2-[3-[3-[1-[5-chloro-4-[1-(2-chloro-4-methylphenyl)ethylamino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]azetidin-1-yl]ethanol;4-[1-[2-chloro-4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethylamino]-2-[3-[1-[1-(2-hydroxyethyl)azetidin-3-yl]piperidin-3-yl]azetidin-1-yl]pyrimidine-5-carbonitrile is C=S(C)(=O)c1ccc(C(C)Nc2nc(N3CC(C4CCCN(C5CN(CCO)C5)C4)C3)ncc2C#N)c(Cl)c1.Cc1ccc(C(C)Nc2nc(N3CC(C4CCCN(C5CN(CCO)C5)C4)C3)ncc2Br)c(Cl)c1.Cc1ccc(C(C)Nc2nc(N3CC(C4CCCN(C5CN(CCO)C5)C4)C3)ncc2Cl)c(Cl)c1.
What is the InChIKey of 2-[3-[3-[1-[5-bromo-4-[1-(2-chloro-4-methylphenyl)ethylamino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]azetidin-1-yl]ethanol;2-[3-[3-[1-[5-chloro-4-[1-(2-chloro-4-methylphenyl)ethylamino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]azetidin-1-yl]ethanol;4-[1-[2-chloro-4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethylamino]-2-[3-[1-[1-(2-hydroxyethyl)azetidin-3-yl]piperidin-3-yl]azetidin-1-yl]pyrimidine-5-carbonitrile?
The InChIKey is NLIVVZBNFXMRPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38ClN7O2S.C26H36BrClN6O.C26H36Cl2N6O/c1-19(25-7-6-24(11-26(25)29)39(2,3)38)32-27-21(12-30)13-31-28(33-27)36-15-22(16-36)20-5-4-8-35(14-20)23-17-34(18-23)9-10-37;1-17-5-6-22(24(28)10-17)18(2)30-25-23(27)11-29-26(31-25)34-13-20(14-34)19-4-3-7-33(12-19)21-15-32(16-21)8-9-35;1-17-5-6-22(23(27)10-17)18(2)30-25-24(28)11-29-26(31-25)34-13-20(14-34)19-4-3-7-33(12-19)21-15-32(16-21)8-9-35/h6-7,11,13,19-20,22-23,37H,2,4-5,8-10,14-18H2,1,3H3,(H,31,32,33);2*5-6,10-11,18-21,35H,3-4,7-9,12-16H2,1-2H3,(H,29,30,31).
What are the key properties of 2-[3-[3-[1-[5-bromo-4-[1-(2-chloro-4-methylphenyl)ethylamino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]azetidin-1-yl]ethanol;2-[3-[3-[1-[5-chloro-4-[1-(2-chloro-4-methylphenyl)ethylamino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]azetidin-1-yl]ethanol;4-[1-[2-chloro-4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethylamino]-2-[3-[1-[1-(2-hydroxyethyl)azetidin-3-yl]piperidin-3-yl]azetidin-1-yl]pyrimidine-5-carbonitrile?
2-[3-[3-[1-[5-bromo-4-[1-(2-chloro-4-methylphenyl)ethylamino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]azetidin-1-yl]ethanol;2-[3-[3-[1-[5-chloro-4-[1-(2-chloro-4-methylphenyl)ethylamino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]azetidin-1-yl]ethanol;4-[1-[2-chloro-4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethylamino]-2-[3-[1-[1-(2-hydroxyethyl)azetidin-3-yl]piperidin-3-yl]azetidin-1-yl]pyrimidine-5-carbonitrile has a molecular weight of 1655.67 g/mol, XLogP of 10.99, 25 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[1-[5-bromo-4-[1-(2-chloro-4-methylphenyl)ethylamino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]azetidin-1-yl]ethanol;2-[3-[3-[1-[5-chloro-4-[1-(2-chloro-4-methylphenyl)ethylamino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]azetidin-1-yl]ethanol;4-[1-[2-chloro-4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]ethylamino]-2-[3-[1-[1-(2-hydroxyethyl)azetidin-3-yl]piperidin-3-yl]azetidin-1-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 159813728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).