2-[3-[1-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6-methylpyrimidin-2-yl]piperidin-4-yl]piperidin-1-yl]propanoic acid

C26H34Cl3N5O2 — CID 169290073

About 2-[3-[1-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6-methylpyrimidin-2-yl]piperidin-4-yl]piperidin-1-yl]propanoic acid

2-[3-[1-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6-methylpyrimidin-2-yl]piperidin-4-yl]piperidin-1-yl]propanoic acid (PubChem CID 169290073) has the molecular formula C26H34Cl3N5O2 and a molecular weight of 554.95 g/mol. Its IUPAC name is 2-[3-[1-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6-methylpyrimidin-2-yl]piperidin-4-yl]piperidin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-[3-[1-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6-methylpyrimidin-2-yl]piperidin-4-yl]piperidin-1-yl]propanoic acid
• PubChem CID: 169290073
• Molecular Formula: C26H34Cl3N5O2
• Molecular Weight: 554.95 g/mol
• Exact Mass: 553.18
• IUPAC Name: 2-[3-[1-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6-methylpyrimidin-2-yl]piperidin-4-yl]piperidin-1-yl]propanoic acid
• SMILES: Cc1nc(N2CCC(C3CCCN(C(C)C(=O)O)C3)CC2)nc(N[C@H](C)c2ccc(Cl)cc2Cl)c1Cl
• InChI: InChI=1S/C26H34Cl3N5O2/c1-15(21-7-6-20(27)13-22(21)28)30-24-23(29)16(2)31-26(32-24)33-11-8-18(9-12-33)19-5-4-10-34(14-19)17(3)25(35)36/h6-7,13,15,17-19H,4-5,8-12,14H2,1-3H3,(H,35,36)(H,30,31,32)/t15-,17?,19?/m1/s1
• InChIKey: JYWRCBHWDVHSTA-LSJNQWAISA-N
• XLogP: 6.32
• 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	554.95
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6-methylpyrimidin-2-yl]piperidin-4-yl]piperidin-1-yl]propanoic acid?

The IUPAC name of 2-[3-[1-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6-methylpyrimidin-2-yl]piperidin-4-yl]piperidin-1-yl]propanoic acid (CID 169290073) is 2-[3-[1-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6-methylpyrimidin-2-yl]piperidin-4-yl]piperidin-1-yl]propanoic acid.

What is the SMILES notation for 2-[3-[1-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6-methylpyrimidin-2-yl]piperidin-4-yl]piperidin-1-yl]propanoic acid?

The canonical SMILES for 2-[3-[1-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6-methylpyrimidin-2-yl]piperidin-4-yl]piperidin-1-yl]propanoic acid is Cc1nc(N2CCC(C3CCCN(C(C)C(=O)O)C3)CC2)nc(N[C@H](C)c2ccc(Cl)cc2Cl)c1Cl.

What is the InChIKey of 2-[3-[1-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6-methylpyrimidin-2-yl]piperidin-4-yl]piperidin-1-yl]propanoic acid?

The InChIKey is JYWRCBHWDVHSTA-LSJNQWAISA-N. The full InChI is InChI=1S/C26H34Cl3N5O2/c1-15(21-7-6-20(27)13-22(21)28)30-24-23(29)16(2)31-26(32-24)33-11-8-18(9-12-33)19-5-4-10-34(14-19)17(3)25(35)36/h6-7,13,15,17-19H,4-5,8-12,14H2,1-3H3,(H,35,36)(H,30,31,32)/t15-,17?,19?/m1/s1.

What are the key properties of 2-[3-[1-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6-methylpyrimidin-2-yl]piperidin-4-yl]piperidin-1-yl]propanoic acid?

2-[3-[1-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6-methylpyrimidin-2-yl]piperidin-4-yl]piperidin-1-yl]propanoic acid has a molecular weight of 554.95 g/mol, XLogP of 6.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[1-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6-methylpyrimidin-2-yl]piperidin-4-yl]piperidin-1-yl]propanoic acid is sourced from PubChem (CID 169290073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).