3-[(3R)-3-[1-[4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]-5-fluoropyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]cyclobutane-1-carboxylic acid

C26H33ClFN5O2 — CID 158117435

About 3-[(3R)-3-[1-[4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]-5-fluoropyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]cyclobutane-1-carboxylic acid

3-[(3R)-3-[1-[4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]-5-fluoropyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]cyclobutane-1-carboxylic acid (PubChem CID 158117435) has the molecular formula C26H33ClFN5O2 and a molecular weight of 502.03 g/mol. Its IUPAC name is 3-[(3R)-3-[1-[4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]-5-fluoropyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]cyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(3R)-3-[1-[4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]-5-fluoropyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]cyclobutane-1-carboxylic acid
• PubChem CID: 158117435
• Molecular Formula: C26H33ClFN5O2
• Molecular Weight: 502.03 g/mol
• Exact Mass: 501.23
• IUPAC Name: 3-[(3R)-3-[1-[4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]-5-fluoropyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]cyclobutane-1-carboxylic acid
• SMILES: Cc1ccc([C@@H](C)Nc2nc(N3CC([C@H]4CCCN(C5CC(C(=O)O)C5)C4)C3)ncc2F)c(Cl)c1
• InChI: InChI=1S/C26H33ClFN5O2/c1-15-5-6-21(22(27)8-15)16(2)30-24-23(28)11-29-26(31-24)33-13-19(14-33)17-4-3-7-32(12-17)20-9-18(10-20)25(34)35/h5-6,8,11,16-20H,3-4,7,9-10,12-14H2,1-2H3,(H,34,35)(H,29,30,31)/t16-,17+,18?,20?/m1/s1
• InChIKey: XJVFJMGFYNQUFU-BUJABKPXSA-N
• XLogP: 4.76
• TPSA: 81.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.03
LogP ≤ 5	4.76
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-chloro-4-methylphenyl)ethyl]amino]-5-fluoropyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]cyclobutane-1-carboxylic acid?

The IUPAC name of 3-[(3R)-3-[1-[4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]-5-fluoropyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]cyclobutane-1-carboxylic acid (CID 158117435) is 3-[(3R)-3-[1-[4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]-5-fluoropyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]cyclobutane-1-carboxylic acid.

What is the SMILES notation for 3-[(3R)-3-[1-[4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]-5-fluoropyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]cyclobutane-1-carboxylic acid?

The canonical SMILES for 3-[(3R)-3-[1-[4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]-5-fluoropyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]cyclobutane-1-carboxylic acid is Cc1ccc([C@@H](C)Nc2nc(N3CC([C@H]4CCCN(C5CC(C(=O)O)C5)C4)C3)ncc2F)c(Cl)c1.

What is the InChIKey of 3-[(3R)-3-[1-[4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]-5-fluoropyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]cyclobutane-1-carboxylic acid?

The InChIKey is XJVFJMGFYNQUFU-BUJABKPXSA-N. The full InChI is InChI=1S/C26H33ClFN5O2/c1-15-5-6-21(22(27)8-15)16(2)30-24-23(28)11-29-26(31-24)33-13-19(14-33)17-4-3-7-32(12-17)20-9-18(10-20)25(34)35/h5-6,8,11,16-20H,3-4,7,9-10,12-14H2,1-2H3,(H,34,35)(H,29,30,31)/t16-,17+,18?,20?/m1/s1.

What are the key properties of 3-[(3R)-3-[1-[4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]-5-fluoropyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]cyclobutane-1-carboxylic acid?

3-[(3R)-3-[1-[4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]-5-fluoropyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]cyclobutane-1-carboxylic acid has a molecular weight of 502.03 g/mol, XLogP of 4.76, 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-chloro-4-methylphenyl)ethyl]amino]-5-fluoropyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 158117435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).