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

C31H37Cl2N7O4 — CID 171498920

About 2-[1-[[2-[2-[4-(2-amino-2-methylpropanoyl)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-amino-2-methylpropanoyl)piperazin-1-yl]pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetic acid (PubChem CID 171498920) has the molecular formula C31H37Cl2N7O4 and a molecular weight of 642.59 g/mol. Its IUPAC name is 2-[1-[[2-[2-[4-(2-amino-2-methylpropanoyl)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-amino-2-methylpropanoyl)piperazin-1-yl]pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetic acid
• PubChem CID: 171498920
• Molecular Formula: C31H37Cl2N7O4
• Molecular Weight: 642.59 g/mol
• Exact Mass: 641.23
• IUPAC Name: 2-[1-[[2-[2-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetic acid
• SMILES: CC(C)(N)C(=O)N1CCN(c2ncc(Oc3cc(CN4CCC(CC(=O)O)CC4)cc(-c4cc(Cl)cc(Cl)c4)n3)cn2)CC1
• InChI: InChI=1S/C31H37Cl2N7O4/c1-31(2,34)29(43)39-7-9-40(10-8-39)30-35-17-25(18-36-30)44-27-12-21(19-38-5-3-20(4-6-38)13-28(41)42)11-26(37-27)22-14-23(32)16-24(33)15-22/h11-12,14-18,20H,3-10,13,19,34H2,1-2H3,(H,41,42)
• InChIKey: MREGLKANNLQQJC-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 138.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.59
LogP ≤ 5	4.71
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-amino-2-methylpropanoyl)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-amino-2-methylpropanoyl)piperazin-1-yl]pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetic acid (CID 171498920) is 2-[1-[[2-[2-[4-(2-amino-2-methylpropanoyl)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-amino-2-methylpropanoyl)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-amino-2-methylpropanoyl)piperazin-1-yl]pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetic acid is CC(C)(N)C(=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-amino-2-methylpropanoyl)piperazin-1-yl]pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetic acid?

The InChIKey is MREGLKANNLQQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37Cl2N7O4/c1-31(2,34)29(43)39-7-9-40(10-8-39)30-35-17-25(18-36-30)44-27-12-21(19-38-5-3-20(4-6-38)13-28(41)42)11-26(37-27)22-14-23(32)16-24(33)15-22/h11-12,14-18,20H,3-10,13,19,34H2,1-2H3,(H,41,42).

What are the key properties of 2-[1-[[2-[2-[4-(2-amino-2-methylpropanoyl)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-amino-2-methylpropanoyl)piperazin-1-yl]pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetic acid has a molecular weight of 642.59 g/mol, XLogP of 4.71, 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-amino-2-methylpropanoyl)piperazin-1-yl]pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 171498920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).