3-[(3R)-3-[1-[4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]quinazolin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid;3-[(3R)-3-[1-[4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]thieno[2,3-d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid;3-[(3R)-3-[1-[4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]thieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid

C89H110Cl3N15O6S2 — CID 158083471

IUPAC3-[(3R)-3-[1-[4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]quinazolin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid;3-[(3R)-3-[1-[4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]thieno[2,3-d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid;3-[(3R)-3-[1-[4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]thieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
SMILESCc1ccc([C@@H](C)Nc2nc(N3CC([C@H]4CCCN(C5CC(C)(C(=O)O)C5)C4)C3)nc3ccccc23)c(Cl)c1.Cc1ccc([C@@H](C)Nc2nc(N3CC([C@H]4CCCN(C5CC(C)(C(=O)O)C5)C4)C3)nc3ccsc23)c(Cl)c1.Cc1ccc([C@@H](C)Nc2nc(N3CC([C@H]4CCCN(C5CC(C)(C(=O)O)C5)C4)C3)nc3sccc23)c(Cl)c1
InChIInChI=1S/C31H38ClN5O2.2C29H36ClN5O2S/c1-19-10-11-24(26(32)13-19)20(2)33-28-25-8-4-5-9-27(25)34-30(35-28)37-17-22(18-37)21-7-6-12-36(16-21)23-14-31(3,15-23)29(38)39;1-17-6-7-22(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/h4-5,8-11,13,20-23H,6-7,12,14-18H2,1-3H3,(H,38,39)(H,33,34,35);2*6-8,10-11,18-21H,4-5,9,12-16H2,1-3H3,(H,36,37)(H,31,32,33)/t20-,21+,23?,31?;2*18-,19+,21?,29?/m111/s1
InChIKeyFNFPFBAZSQDTKM-HTWFJAEASA-N
MW1656.45 g/mol
LogP18.62
Rot. Bonds21

About 3-[(3R)-3-[1-[4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]quinazolin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid;3-[(3R)-3-[1-[4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]thieno[2,3-d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid;3-[(3R)-3-[1-[4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]thieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid

3-[(3R)-3-[1-[4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]quinazolin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid;3-[(3R)-3-[1-[4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]thieno[2,3-d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid;3-[(3R)-3-[1-[4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]thieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid (PubChem CID 158083471) has the molecular formula C89H110Cl3N15O6S2 and a molecular weight of 1656.45 g/mol. Its IUPAC name is 3-[(3R)-3-[1-[4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]quinazolin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid;3-[(3R)-3-[1-[4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]thieno[2,3-d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid;3-[(3R)-3-[1-[4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]thieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(3R)-3-[1-[4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]quinazolin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid;3-[(3R)-3-[1-[4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]thieno[2,3-d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid;3-[(3R)-3-[1-[4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]thieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
PubChem CID158083471
Molecular FormulaC89H110Cl3N15O6S2
Molecular Weight1656.45 g/mol
Exact Mass1653.73
IUPAC Name3-[(3R)-3-[1-[4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]quinazolin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid;3-[(3R)-3-[1-[4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]thieno[2,3-d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid;3-[(3R)-3-[1-[4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]thieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
SMILESCc1ccc([C@@H](C)Nc2nc(N3CC([C@H]4CCCN(C5CC(C)(C(=O)O)C5)C4)C3)nc3ccccc23)c(Cl)c1.Cc1ccc([C@@H](C)Nc2nc(N3CC([C@H]4CCCN(C5CC(C)(C(=O)O)C5)C4)C3)nc3ccsc23)c(Cl)c1.Cc1ccc([C@@H](C)Nc2nc(N3CC([C@H]4CCCN(C5CC(C)(C(=O)O)C5)C4)C3)nc3sccc23)c(Cl)c1
InChIInChI=1S/C31H38ClN5O2.2C29H36ClN5O2S/c1-19-10-11-24(26(32)13-19)20(2)33-28-25-8-4-5-9-27(25)34-30(35-28)37-17-22(18-37)21-7-6-12-36(16-21)23-14-31(3,15-23)29(38)39;1-17-6-7-22(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/h4-5,8-11,13,20-23H,6-7,12,14-18H2,1-3H3,(H,38,39)(H,33,34,35);2*6-8,10-11,18-21H,4-5,9,12-16H2,1-3H3,(H,36,37)(H,31,32,33)/t20-,21+,23?,31?;2*18-,19+,21?,29?/m111/s1
InChIKeyFNFPFBAZSQDTKM-HTWFJAEASA-N
XLogP18.62
TPSA244.77 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds21
Heavy Atoms115
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001656.45
LogP ≤ 518.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Analyze 3-[(3R)-3-[1-[4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]quinazolin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid;3-[(3R)-3-[1-[4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]thieno[2,3-d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid;3-[(3R)-3-[1-[4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]thieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid with MolForge

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Related Compounds

3-[(3R)-3-[1-[4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]thieno[2,3-d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
CID 157323587
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
3-[3-[1-[5-chloro-4-[1-(2-chloro-4-methylphenyl)ethylamino]-6-methylpyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
CID 159500792
3-[3-[1-[4-[1-(2-chloro-4-methylphenyl)ethylamino]quinazolin-2-yl]azetidin-3-yl]piperidin-1-yl]cyclobutane-1-carboxylic acid
CID 157203728
3-[(3R)-3-[1-[4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]-5,6-dimethylpyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
CID 157407028
3-[3-[1-[5-bromo-4-[1-(2-chloro-4-methylphenyl)ethylamino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
CID 157200127
3-[(3R)-3-[1-[4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]-5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
CID 158523844
3-[3-[1-[5-chloro-4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]pyrimidin-2-yl]piperidin-4-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
CID 170287114
3-[(3R)-3-[1-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6-(methylamino)pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
CID 175076140
3-[(3R)-3-[1-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-fluoro-6-methylpyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
CID 139344067
3-[(3R)-3-[1-[4-[(2,4-dichlorophenyl)methylamino]thieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
CID 164863417
3-[(3R)-3-[1-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-fluoropyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
CID 139344183

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-[1-[4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]quinazolin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid;3-[(3R)-3-[1-[4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]thieno[2,3-d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid;3-[(3R)-3-[1-[4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]thieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid?
The IUPAC name of 3-[(3R)-3-[1-[4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]quinazolin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid;3-[(3R)-3-[1-[4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]thieno[2,3-d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid;3-[(3R)-3-[1-[4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]thieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid (CID 158083471) is 3-[(3R)-3-[1-[4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]quinazolin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid;3-[(3R)-3-[1-[4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]thieno[2,3-d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid;3-[(3R)-3-[1-[4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]thieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[(3R)-3-[1-[4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]quinazolin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid;3-[(3R)-3-[1-[4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]thieno[2,3-d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid;3-[(3R)-3-[1-[4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]thieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[(3R)-3-[1-[4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]quinazolin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid;3-[(3R)-3-[1-[4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]thieno[2,3-d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid;3-[(3R)-3-[1-[4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]thieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid is Cc1ccc([C@@H](C)Nc2nc(N3CC([C@H]4CCCN(C5CC(C)(C(=O)O)C5)C4)C3)nc3ccccc23)c(Cl)c1.Cc1ccc([C@@H](C)Nc2nc(N3CC([C@H]4CCCN(C5CC(C)(C(=O)O)C5)C4)C3)nc3ccsc23)c(Cl)c1.Cc1ccc([C@@H](C)Nc2nc(N3CC([C@H]4CCCN(C5CC(C)(C(=O)O)C5)C4)C3)nc3sccc23)c(Cl)c1.
What is the InChIKey of 3-[(3R)-3-[1-[4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]quinazolin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid;3-[(3R)-3-[1-[4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]thieno[2,3-d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid;3-[(3R)-3-[1-[4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]thieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid?
The InChIKey is FNFPFBAZSQDTKM-HTWFJAEASA-N. The full InChI is InChI=1S/C31H38ClN5O2.2C29H36ClN5O2S/c1-19-10-11-24(26(32)13-19)20(2)33-28-25-8-4-5-9-27(25)34-30(35-28)37-17-22(18-37)21-7-6-12-36(16-21)23-14-31(3,15-23)29(38)39;1-17-6-7-22(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/h4-5,8-11,13,20-23H,6-7,12,14-18H2,1-3H3,(H,38,39)(H,33,34,35);2*6-8,10-11,18-21H,4-5,9,12-16H2,1-3H3,(H,36,37)(H,31,32,33)/t20-,21+,23?,31?;2*18-,19+,21?,29?/m111/s1.
What are the key properties of 3-[(3R)-3-[1-[4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]quinazolin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid;3-[(3R)-3-[1-[4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]thieno[2,3-d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid;3-[(3R)-3-[1-[4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]thieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid?
3-[(3R)-3-[1-[4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]quinazolin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid;3-[(3R)-3-[1-[4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]thieno[2,3-d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid;3-[(3R)-3-[1-[4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]thieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid has a molecular weight of 1656.45 g/mol, XLogP of 18.62, 21 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-[1-[4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]quinazolin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid;3-[(3R)-3-[1-[4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]thieno[2,3-d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid;3-[(3R)-3-[1-[4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]thieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 158083471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).