3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carbonyl]cyclobutane-1-carboxylic acid

C34H39Cl2N7O5 — CID 171498586

About 3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carbonyl]cyclobutane-1-carboxylic acid

3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carbonyl]cyclobutane-1-carboxylic acid (PubChem CID 171498586) has the molecular formula C34H39Cl2N7O5 and a molecular weight of 696.64 g/mol. Its IUPAC name is 3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carbonyl]cyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carbonyl]cyclobutane-1-carboxylic acid
• PubChem CID: 171498586
• Molecular Formula: C34H39Cl2N7O5
• Molecular Weight: 696.64 g/mol
• Exact Mass: 695.24
• IUPAC Name: 3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carbonyl]cyclobutane-1-carboxylic acid
• SMILES: CC(=O)NCC1CCN(Cc2cc(Oc3cnc(N4CCN(C(=O)C5CC(C(=O)O)C5)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
• InChI: InChI=1S/C34H39Cl2N7O5/c1-21(44)37-17-22-2-4-41(5-3-22)20-23-10-30(24-14-27(35)16-28(36)15-24)40-31(11-23)48-29-18-38-34(39-19-29)43-8-6-42(7-9-43)32(45)25-12-26(13-25)33(46)47/h10-11,14-16,18-19,22,25-26H,2-9,12-13,17,20H2,1H3,(H,37,44)(H,46,47)
• InChIKey: JVABEIJBGDGKKR-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 141.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	696.64
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carbonyl]cyclobutane-1-carboxylic acid?

The IUPAC name of 3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carbonyl]cyclobutane-1-carboxylic acid (CID 171498586) is 3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carbonyl]cyclobutane-1-carboxylic acid.

What is the SMILES notation for 3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carbonyl]cyclobutane-1-carboxylic acid?

The canonical SMILES for 3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carbonyl]cyclobutane-1-carboxylic acid is CC(=O)NCC1CCN(Cc2cc(Oc3cnc(N4CCN(C(=O)C5CC(C(=O)O)C5)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1.

What is the InChIKey of 3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carbonyl]cyclobutane-1-carboxylic acid?

The InChIKey is JVABEIJBGDGKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39Cl2N7O5/c1-21(44)37-17-22-2-4-41(5-3-22)20-23-10-30(24-14-27(35)16-28(36)15-24)40-31(11-23)48-29-18-38-34(39-19-29)43-8-6-42(7-9-43)32(45)25-12-26(13-25)33(46)47/h10-11,14-16,18-19,22,25-26H,2-9,12-13,17,20H2,1H3,(H,37,44)(H,46,47).

What are the key properties of 3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carbonyl]cyclobutane-1-carboxylic acid?

3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carbonyl]cyclobutane-1-carboxylic acid has a molecular weight of 696.64 g/mol, XLogP of 4.75, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carbonyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 171498586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).