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

C29H36ClN5O2S — CID 157323587

About 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[2,3-d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid (PubChem CID 157323587) has the molecular formula C29H36ClN5O2S and a molecular weight of 554.16 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 157323587
• Molecular Formula: C29H36ClN5O2S
• Molecular Weight: 554.16 g/mol
• Exact Mass: 553.23
• IUPAC Name: 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
• SMILES: Cc1ccc([C@@H](C)Nc2nc(N3CC([C@H]4CCCN(C5CC(C)(C(=O)O)C5)C4)C3)nc3sccc23)c(Cl)c1
• InChI: InChI=1S/C29H36ClN5O2S/c1-17-6-7-22(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/h6-8,10-11,18-21H,4-5,9,12-16H2,1-3H3,(H,36,37)(H,31,32,33)/t18-,19+,21?,29?/m1/s1
• InChIKey: LJSASEKDRDPUBK-KDEHGAQWSA-N
• XLogP: 6.23
• TPSA: 81.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.16
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is 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]thieno[2,3-d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid?

The InChIKey is LJSASEKDRDPUBK-KDEHGAQWSA-N. The full InChI is InChI=1S/C29H36ClN5O2S/c1-17-6-7-22(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/h6-8,10-11,18-21H,4-5,9,12-16H2,1-3H3,(H,36,37)(H,31,32,33)/t18-,19+,21?,29?/m1/s1.

What are the key properties of 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[2,3-d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid has a molecular weight of 554.16 g/mol, XLogP of 6.23, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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]thieno[2,3-d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 157323587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).