2-[3-[1-[4-[1-(2-chloro-4-methylphenyl)ethylamino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol;3-[3-[1-[4-[1-(2-chloro-4-methylphenyl)ethylamino]-5,6-dimethylpyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]cyclobutane-1-carboxylic acid;3-[3-[1-[4-[1-(2-chloro-4-methylphenyl)ethylamino]thieno[2,3-d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid;3-[3-[1-[4-[1-(2-chloro-4-methylphenyl)ethylamino]thieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid

C112H146Cl4N20O7S2 — CID 158227478

IUPAC2-[3-[1-[4-[1-(2-chloro-4-methylphenyl)ethylamino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol;3-[3-[1-[4-[1-(2-chloro-4-methylphenyl)ethylamino]-5,6-dimethylpyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]cyclobutane-1-carboxylic acid;3-[3-[1-[4-[1-(2-chloro-4-methylphenyl)ethylamino]thieno[2,3-d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid;3-[3-[1-[4-[1-(2-chloro-4-methylphenyl)ethylamino]thieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
SMILESCc1ccc(C(C)Nc2nc(N3CC(C4CCCN(C5CC(C(=O)O)C5)C4)C3)nc(C)c2C)c(Cl)c1.Cc1ccc(C(C)Nc2nc(N3CC(C4CCCN(C5CC(C)(C(=O)O)C5)C4)C3)nc3ccsc23)c(Cl)c1.Cc1ccc(C(C)Nc2nc(N3CC(C4CCCN(C5CC(C)(C(=O)O)C5)C4)C3)nc3sccc23)c(Cl)c1.Cc1ccc(C(C)Nc2nc(N3CC(C4CCCN(CCO)C4)C3)nc3c2CCC3)c(Cl)c1
InChIInChI=1S/2C29H36ClN5O2S.C28H38ClN5O2.C26H36ClN5O/c1-17-6-7-22(23(30)11-17)18(2)31-26-25-24(8-10-38-25)32-28(33-26)35-15-20(16-35)19-5-4-9-34(14-19)21-12-29(3,13-21)27(36)37;1-17-6-7-22(24(30)11-17)18(2)31-25-23-8-10-38-26(23)33-28(32-25)35-15-20(16-35)19-5-4-9-34(14-19)21-12-29(3,13-21)27(36)37;1-16-7-8-24(25(29)10-16)19(4)30-26-17(2)18(3)31-28(32-26)34-14-22(15-34)20-6-5-9-33(13-20)23-11-21(12-23)27(35)36;1-17-8-9-21(23(27)13-17)18(2)28-25-22-6-3-7-24(22)29-26(30-25)32-15-20(16-32)19-5-4-10-31(14-19)11-12-33/h2*6-8,10-11,18-21H,4-5,9,12-16H2,1-3H3,(H,36,37)(H,31,32,33);7-8,10,19-23H,5-6,9,11-15H2,1-4H3,(H,35,36)(H,30,31,32);8-9,13,18-20,33H,3-7,10-12,14-16H2,1-2H3,(H,28,29,30)
InChIKeyGDYXNHFLVARJRY-UHFFFAOYSA-N
MW2090.48 g/mol
LogP21.94
Rot. Bonds28

About 2-[3-[1-[4-[1-(2-chloro-4-methylphenyl)ethylamino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol;3-[3-[1-[4-[1-(2-chloro-4-methylphenyl)ethylamino]-5,6-dimethylpyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]cyclobutane-1-carboxylic acid;3-[3-[1-[4-[1-(2-chloro-4-methylphenyl)ethylamino]thieno[2,3-d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid;3-[3-[1-[4-[1-(2-chloro-4-methylphenyl)ethylamino]thieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid

2-[3-[1-[4-[1-(2-chloro-4-methylphenyl)ethylamino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol;3-[3-[1-[4-[1-(2-chloro-4-methylphenyl)ethylamino]-5,6-dimethylpyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]cyclobutane-1-carboxylic acid;3-[3-[1-[4-[1-(2-chloro-4-methylphenyl)ethylamino]thieno[2,3-d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid;3-[3-[1-[4-[1-(2-chloro-4-methylphenyl)ethylamino]thieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid (PubChem CID 158227478) has the molecular formula C112H146Cl4N20O7S2 and a molecular weight of 2090.48 g/mol. Its IUPAC name is 2-[3-[1-[4-[1-(2-chloro-4-methylphenyl)ethylamino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol;3-[3-[1-[4-[1-(2-chloro-4-methylphenyl)ethylamino]-5,6-dimethylpyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]cyclobutane-1-carboxylic acid;3-[3-[1-[4-[1-(2-chloro-4-methylphenyl)ethylamino]thieno[2,3-d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid;3-[3-[1-[4-[1-(2-chloro-4-methylphenyl)ethylamino]thieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-[1-[4-[1-(2-chloro-4-methylphenyl)ethylamino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol;3-[3-[1-[4-[1-(2-chloro-4-methylphenyl)ethylamino]-5,6-dimethylpyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]cyclobutane-1-carboxylic acid;3-[3-[1-[4-[1-(2-chloro-4-methylphenyl)ethylamino]thieno[2,3-d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid;3-[3-[1-[4-[1-(2-chloro-4-methylphenyl)ethylamino]thieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
PubChem CID158227478
Molecular FormulaC112H146Cl4N20O7S2
Molecular Weight2090.48 g/mol
Exact Mass2086.99
IUPAC Name2-[3-[1-[4-[1-(2-chloro-4-methylphenyl)ethylamino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol;3-[3-[1-[4-[1-(2-chloro-4-methylphenyl)ethylamino]-5,6-dimethylpyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]cyclobutane-1-carboxylic acid;3-[3-[1-[4-[1-(2-chloro-4-methylphenyl)ethylamino]thieno[2,3-d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid;3-[3-[1-[4-[1-(2-chloro-4-methylphenyl)ethylamino]thieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
SMILESCc1ccc(C(C)Nc2nc(N3CC(C4CCCN(C5CC(C(=O)O)C5)C4)C3)nc(C)c2C)c(Cl)c1.Cc1ccc(C(C)Nc2nc(N3CC(C4CCCN(C5CC(C)(C(=O)O)C5)C4)C3)nc3ccsc23)c(Cl)c1.Cc1ccc(C(C)Nc2nc(N3CC(C4CCCN(C5CC(C)(C(=O)O)C5)C4)C3)nc3sccc23)c(Cl)c1.Cc1ccc(C(C)Nc2nc(N3CC(C4CCCN(CCO)C4)C3)nc3c2CCC3)c(Cl)c1
InChIInChI=1S/2C29H36ClN5O2S.C28H38ClN5O2.C26H36ClN5O/c1-17-6-7-22(23(30)11-17)18(2)31-26-25-24(8-10-38-25)32-28(33-26)35-15-20(16-35)19-5-4-9-34(14-19)21-12-29(3,13-21)27(36)37;1-17-6-7-22(24(30)11-17)18(2)31-25-23-8-10-38-26(23)33-28(32-25)35-15-20(16-35)19-5-4-9-34(14-19)21-12-29(3,13-21)27(36)37;1-16-7-8-24(25(29)10-16)19(4)30-26-17(2)18(3)31-28(32-26)34-14-22(15-34)20-6-5-9-33(13-20)23-11-21(12-23)27(35)36;1-17-8-9-21(23(27)13-17)18(2)28-25-22-6-3-7-24(22)29-26(30-25)32-15-20(16-32)19-5-4-10-31(14-19)11-12-33/h2*6-8,10-11,18-21H,4-5,9,12-16H2,1-3H3,(H,36,37)(H,31,32,33);7-8,10,19-23H,5-6,9,11-15H2,1-4H3,(H,35,36)(H,30,31,32);8-9,13,18-20,33H,3-7,10-12,14-16H2,1-2H3,(H,28,29,30)
InChIKeyGDYXNHFLVARJRY-UHFFFAOYSA-N
XLogP21.94
TPSA309.29 Ų
H-Bond Donors8
H-Bond Acceptors26
Rotatable Bonds28
Heavy Atoms145
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002090.48
LogP ≤ 521.94
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1026

Analyze 2-[3-[1-[4-[1-(2-chloro-4-methylphenyl)ethylamino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol;3-[3-[1-[4-[1-(2-chloro-4-methylphenyl)ethylamino]-5,6-dimethylpyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]cyclobutane-1-carboxylic acid;3-[3-[1-[4-[1-(2-chloro-4-methylphenyl)ethylamino]thieno[2,3-d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid;3-[3-[1-[4-[1-(2-chloro-4-methylphenyl)ethylamino]thieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[4-[1-(2-chloro-4-methylphenyl)ethylamino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol;3-[3-[1-[4-[1-(2-chloro-4-methylphenyl)ethylamino]-5,6-dimethylpyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]cyclobutane-1-carboxylic acid;3-[3-[1-[4-[1-(2-chloro-4-methylphenyl)ethylamino]thieno[2,3-d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid;3-[3-[1-[4-[1-(2-chloro-4-methylphenyl)ethylamino]thieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid?
The IUPAC name of 2-[3-[1-[4-[1-(2-chloro-4-methylphenyl)ethylamino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol;3-[3-[1-[4-[1-(2-chloro-4-methylphenyl)ethylamino]-5,6-dimethylpyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]cyclobutane-1-carboxylic acid;3-[3-[1-[4-[1-(2-chloro-4-methylphenyl)ethylamino]thieno[2,3-d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid;3-[3-[1-[4-[1-(2-chloro-4-methylphenyl)ethylamino]thieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid (CID 158227478) is 2-[3-[1-[4-[1-(2-chloro-4-methylphenyl)ethylamino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol;3-[3-[1-[4-[1-(2-chloro-4-methylphenyl)ethylamino]-5,6-dimethylpyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]cyclobutane-1-carboxylic acid;3-[3-[1-[4-[1-(2-chloro-4-methylphenyl)ethylamino]thieno[2,3-d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid;3-[3-[1-[4-[1-(2-chloro-4-methylphenyl)ethylamino]thieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-[3-[1-[4-[1-(2-chloro-4-methylphenyl)ethylamino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol;3-[3-[1-[4-[1-(2-chloro-4-methylphenyl)ethylamino]-5,6-dimethylpyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]cyclobutane-1-carboxylic acid;3-[3-[1-[4-[1-(2-chloro-4-methylphenyl)ethylamino]thieno[2,3-d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid;3-[3-[1-[4-[1-(2-chloro-4-methylphenyl)ethylamino]thieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid?
The canonical SMILES for 2-[3-[1-[4-[1-(2-chloro-4-methylphenyl)ethylamino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol;3-[3-[1-[4-[1-(2-chloro-4-methylphenyl)ethylamino]-5,6-dimethylpyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]cyclobutane-1-carboxylic acid;3-[3-[1-[4-[1-(2-chloro-4-methylphenyl)ethylamino]thieno[2,3-d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid;3-[3-[1-[4-[1-(2-chloro-4-methylphenyl)ethylamino]thieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid is Cc1ccc(C(C)Nc2nc(N3CC(C4CCCN(C5CC(C(=O)O)C5)C4)C3)nc(C)c2C)c(Cl)c1.Cc1ccc(C(C)Nc2nc(N3CC(C4CCCN(C5CC(C)(C(=O)O)C5)C4)C3)nc3ccsc23)c(Cl)c1.Cc1ccc(C(C)Nc2nc(N3CC(C4CCCN(C5CC(C)(C(=O)O)C5)C4)C3)nc3sccc23)c(Cl)c1.Cc1ccc(C(C)Nc2nc(N3CC(C4CCCN(CCO)C4)C3)nc3c2CCC3)c(Cl)c1.
What is the InChIKey of 2-[3-[1-[4-[1-(2-chloro-4-methylphenyl)ethylamino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol;3-[3-[1-[4-[1-(2-chloro-4-methylphenyl)ethylamino]-5,6-dimethylpyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]cyclobutane-1-carboxylic acid;3-[3-[1-[4-[1-(2-chloro-4-methylphenyl)ethylamino]thieno[2,3-d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid;3-[3-[1-[4-[1-(2-chloro-4-methylphenyl)ethylamino]thieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid?
The InChIKey is GDYXNHFLVARJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H36ClN5O2S.C28H38ClN5O2.C26H36ClN5O/c1-17-6-7-22(23(30)11-17)18(2)31-26-25-24(8-10-38-25)32-28(33-26)35-15-20(16-35)19-5-4-9-34(14-19)21-12-29(3,13-21)27(36)37;1-17-6-7-22(24(30)11-17)18(2)31-25-23-8-10-38-26(23)33-28(32-25)35-15-20(16-35)19-5-4-9-34(14-19)21-12-29(3,13-21)27(36)37;1-16-7-8-24(25(29)10-16)19(4)30-26-17(2)18(3)31-28(32-26)34-14-22(15-34)20-6-5-9-33(13-20)23-11-21(12-23)27(35)36;1-17-8-9-21(23(27)13-17)18(2)28-25-22-6-3-7-24(22)29-26(30-25)32-15-20(16-32)19-5-4-10-31(14-19)11-12-33/h2*6-8,10-11,18-21H,4-5,9,12-16H2,1-3H3,(H,36,37)(H,31,32,33);7-8,10,19-23H,5-6,9,11-15H2,1-4H3,(H,35,36)(H,30,31,32);8-9,13,18-20,33H,3-7,10-12,14-16H2,1-2H3,(H,28,29,30).
What are the key properties of 2-[3-[1-[4-[1-(2-chloro-4-methylphenyl)ethylamino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol;3-[3-[1-[4-[1-(2-chloro-4-methylphenyl)ethylamino]-5,6-dimethylpyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]cyclobutane-1-carboxylic acid;3-[3-[1-[4-[1-(2-chloro-4-methylphenyl)ethylamino]thieno[2,3-d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid;3-[3-[1-[4-[1-(2-chloro-4-methylphenyl)ethylamino]thieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid?
2-[3-[1-[4-[1-(2-chloro-4-methylphenyl)ethylamino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol;3-[3-[1-[4-[1-(2-chloro-4-methylphenyl)ethylamino]-5,6-dimethylpyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]cyclobutane-1-carboxylic acid;3-[3-[1-[4-[1-(2-chloro-4-methylphenyl)ethylamino]thieno[2,3-d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid;3-[3-[1-[4-[1-(2-chloro-4-methylphenyl)ethylamino]thieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid has a molecular weight of 2090.48 g/mol, XLogP of 21.94, 28 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-[4-[1-(2-chloro-4-methylphenyl)ethylamino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol;3-[3-[1-[4-[1-(2-chloro-4-methylphenyl)ethylamino]-5,6-dimethylpyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]cyclobutane-1-carboxylic acid;3-[3-[1-[4-[1-(2-chloro-4-methylphenyl)ethylamino]thieno[2,3-d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid;3-[3-[1-[4-[1-(2-chloro-4-methylphenyl)ethylamino]thieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 158227478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).