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

C26H32Cl2FN5O2 — CID 139344183

About 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

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 (PubChem CID 139344183) has the molecular formula C26H32Cl2FN5O2 and a molecular weight of 536.48 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 139344183
• Molecular Formula: C26H32Cl2FN5O2
• Molecular Weight: 536.48 g/mol
• Exact Mass: 535.19
• IUPAC Name: 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
• SMILES: C[C@@H](Nc1nc(N2CC([C@H]3CCCN(C4CC(C)(C(=O)O)C4)C3)C2)ncc1F)c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C26H32Cl2FN5O2/c1-15(20-6-5-18(27)8-21(20)28)31-23-22(29)11-30-25(32-23)34-13-17(14-34)16-4-3-7-33(12-16)19-9-26(2,10-19)24(35)36/h5-6,8,11,15-17,19H,3-4,7,9-10,12-14H2,1-2H3,(H,35,36)(H,30,31,32)/t15-,16+,19?,26?/m1/s1
• InChIKey: FGUKIVHQKGNOSK-NGPZKLRKSA-N
• XLogP: 5.50
• TPSA: 81.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.48
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C[C@@H](Nc1nc(N2CC([C@H]3CCCN(C4CC(C)(C(=O)O)C4)C3)C2)ncc1F)c1ccc(Cl)cc1Cl.

What is the InChIKey of 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?

The InChIKey is FGUKIVHQKGNOSK-NGPZKLRKSA-N. The full InChI is InChI=1S/C26H32Cl2FN5O2/c1-15(20-6-5-18(27)8-21(20)28)31-23-22(29)11-30-25(32-23)34-13-17(14-34)16-4-3-7-33(12-16)19-9-26(2,10-19)24(35)36/h5-6,8,11,15-17,19H,3-4,7,9-10,12-14H2,1-2H3,(H,35,36)(H,30,31,32)/t15-,16+,19?,26?/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 536.48 g/mol, XLogP of 5.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 139344183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).