2-[1-[[2-[2-[4-(2-aminoacetyl)piperazin-1-yl]pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetic acid

C29H33Cl2N7O4 — CID 171498942

About 2-[1-[[2-[2-[4-(2-aminoacetyl)piperazin-1-yl]pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetic acid

2-[1-[[2-[2-[4-(2-aminoacetyl)piperazin-1-yl]pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetic acid (PubChem CID 171498942) has the molecular formula C29H33Cl2N7O4 and a molecular weight of 614.53 g/mol. Its IUPAC name is 2-[1-[[2-[2-[4-(2-aminoacetyl)piperazin-1-yl]pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[[2-[2-[4-(2-aminoacetyl)piperazin-1-yl]pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetic acid
• PubChem CID: 171498942
• Molecular Formula: C29H33Cl2N7O4
• Molecular Weight: 614.53 g/mol
• Exact Mass: 613.20
• IUPAC Name: 2-[1-[[2-[2-[4-(2-aminoacetyl)piperazin-1-yl]pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetic acid
• SMILES: NCC(=O)N1CCN(c2ncc(Oc3cc(CN4CCC(CC(=O)O)CC4)cc(-c4cc(Cl)cc(Cl)c4)n3)cn2)CC1
• InChI: InChI=1S/C29H33Cl2N7O4/c30-22-12-21(13-23(31)14-22)25-9-20(18-36-3-1-19(2-4-36)11-28(40)41)10-26(35-25)42-24-16-33-29(34-17-24)38-7-5-37(6-8-38)27(39)15-32/h9-10,12-14,16-17,19H,1-8,11,15,18,32H2,(H,40,41)
• InChIKey: TXRXCBCWCGJBQZ-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 138.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.53
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-[2-[4-(2-aminoacetyl)piperazin-1-yl]pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetic acid?

The IUPAC name of 2-[1-[[2-[2-[4-(2-aminoacetyl)piperazin-1-yl]pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetic acid (CID 171498942) is 2-[1-[[2-[2-[4-(2-aminoacetyl)piperazin-1-yl]pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetic acid.

What is the SMILES notation for 2-[1-[[2-[2-[4-(2-aminoacetyl)piperazin-1-yl]pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetic acid?

The canonical SMILES for 2-[1-[[2-[2-[4-(2-aminoacetyl)piperazin-1-yl]pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetic acid is NCC(=O)N1CCN(c2ncc(Oc3cc(CN4CCC(CC(=O)O)CC4)cc(-c4cc(Cl)cc(Cl)c4)n3)cn2)CC1.

What is the InChIKey of 2-[1-[[2-[2-[4-(2-aminoacetyl)piperazin-1-yl]pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetic acid?

The InChIKey is TXRXCBCWCGJBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33Cl2N7O4/c30-22-12-21(13-23(31)14-22)25-9-20(18-36-3-1-19(2-4-36)11-28(40)41)10-26(35-25)42-24-16-33-29(34-17-24)38-7-5-37(6-8-38)27(39)15-32/h9-10,12-14,16-17,19H,1-8,11,15,18,32H2,(H,40,41).

What are the key properties of 2-[1-[[2-[2-[4-(2-aminoacetyl)piperazin-1-yl]pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetic acid?

2-[1-[[2-[2-[4-(2-aminoacetyl)piperazin-1-yl]pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetic acid has a molecular weight of 614.53 g/mol, XLogP of 3.93, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[2-[2-[4-(2-aminoacetyl)piperazin-1-yl]pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 171498942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).