3-[(3R)-3-[3-[5-chloro-4-[1-(4-chloro-2-fluorophenyl)ethylamino]pyrimidin-2-yl]cyclobutyl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid

C27H33Cl2FN4O2 — CID 139344254

About 3-[(3R)-3-[3-[5-chloro-4-[1-(4-chloro-2-fluorophenyl)ethylamino]pyrimidin-2-yl]cyclobutyl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid

3-[(3R)-3-[3-[5-chloro-4-[1-(4-chloro-2-fluorophenyl)ethylamino]pyrimidin-2-yl]cyclobutyl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid (PubChem CID 139344254) has the molecular formula C27H33Cl2FN4O2 and a molecular weight of 535.49 g/mol. Its IUPAC name is 3-[(3R)-3-[3-[5-chloro-4-[1-(4-chloro-2-fluorophenyl)ethylamino]pyrimidin-2-yl]cyclobutyl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(3R)-3-[3-[5-chloro-4-[1-(4-chloro-2-fluorophenyl)ethylamino]pyrimidin-2-yl]cyclobutyl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
• PubChem CID: 139344254
• Molecular Formula: C27H33Cl2FN4O2
• Molecular Weight: 535.49 g/mol
• Exact Mass: 534.20
• IUPAC Name: 3-[(3R)-3-[3-[5-chloro-4-[1-(4-chloro-2-fluorophenyl)ethylamino]pyrimidin-2-yl]cyclobutyl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
• SMILES: CC(Nc1nc(C2CC([C@H]3CCCN(C4CC(C)(C(=O)O)C4)C3)C2)ncc1Cl)c1ccc(Cl)cc1F
• InChI: InChI=1S/C27H33Cl2FN4O2/c1-15(21-6-5-19(28)10-23(21)30)32-25-22(29)13-31-24(33-25)18-8-17(9-18)16-4-3-7-34(14-16)20-11-27(2,12-20)26(35)36/h5-6,10,13,15-18,20H,3-4,7-9,11-12,14H2,1-2H3,(H,35,36)(H,31,32,33)/t15?,16-,17?,18?,20?,27?/m0/s1
• InChIKey: AGEHVMUQKYPLAU-FCEXNQLYSA-N
• XLogP: 6.55
• TPSA: 78.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.49
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-[3-[5-chloro-4-[1-(4-chloro-2-fluorophenyl)ethylamino]pyrimidin-2-yl]cyclobutyl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid?

The IUPAC name of 3-[(3R)-3-[3-[5-chloro-4-[1-(4-chloro-2-fluorophenyl)ethylamino]pyrimidin-2-yl]cyclobutyl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid (CID 139344254) is 3-[(3R)-3-[3-[5-chloro-4-[1-(4-chloro-2-fluorophenyl)ethylamino]pyrimidin-2-yl]cyclobutyl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid.

What is the SMILES notation for 3-[(3R)-3-[3-[5-chloro-4-[1-(4-chloro-2-fluorophenyl)ethylamino]pyrimidin-2-yl]cyclobutyl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid?

The canonical SMILES for 3-[(3R)-3-[3-[5-chloro-4-[1-(4-chloro-2-fluorophenyl)ethylamino]pyrimidin-2-yl]cyclobutyl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid is CC(Nc1nc(C2CC([C@H]3CCCN(C4CC(C)(C(=O)O)C4)C3)C2)ncc1Cl)c1ccc(Cl)cc1F.

What is the InChIKey of 3-[(3R)-3-[3-[5-chloro-4-[1-(4-chloro-2-fluorophenyl)ethylamino]pyrimidin-2-yl]cyclobutyl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid?

The InChIKey is AGEHVMUQKYPLAU-FCEXNQLYSA-N. The full InChI is InChI=1S/C27H33Cl2FN4O2/c1-15(21-6-5-19(28)10-23(21)30)32-25-22(29)13-31-24(33-25)18-8-17(9-18)16-4-3-7-34(14-16)20-11-27(2,12-20)26(35)36/h5-6,10,13,15-18,20H,3-4,7-9,11-12,14H2,1-2H3,(H,35,36)(H,31,32,33)/t15?,16-,17?,18?,20?,27?/m0/s1.

What are the key properties of 3-[(3R)-3-[3-[5-chloro-4-[1-(4-chloro-2-fluorophenyl)ethylamino]pyrimidin-2-yl]cyclobutyl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid?

3-[(3R)-3-[3-[5-chloro-4-[1-(4-chloro-2-fluorophenyl)ethylamino]pyrimidin-2-yl]cyclobutyl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid has a molecular weight of 535.49 g/mol, XLogP of 6.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R)-3-[3-[5-chloro-4-[1-(4-chloro-2-fluorophenyl)ethylamino]pyrimidin-2-yl]cyclobutyl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 139344254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).