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

C32H40Cl2N8O3 — CID 146241387

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

3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]-2-methylpropanamide (PubChem CID 146241387) has the molecular formula C32H40Cl2N8O3 and a molecular weight of 655.63 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]piperazin-1-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: 3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]-2-methylpropanamide
• PubChem CID: 146241387
• Molecular Formula: C32H40Cl2N8O3
• Molecular Weight: 655.63 g/mol
• Exact Mass: 654.26
• IUPAC Name: 3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]-2-methylpropanamide
• SMILES: CC(=O)NCC1CCN(Cc2cc(Oc3cnc(N4CCN(CC(C)C(N)=O)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
• InChI: InChI=1S/C32H40Cl2N8O3/c1-21(31(35)44)19-41-7-9-42(10-8-41)32-37-17-28(18-38-32)45-30-12-24(11-29(39-30)25-13-26(33)15-27(34)14-25)20-40-5-3-23(4-6-40)16-36-22(2)43/h11-15,17-18,21,23H,3-10,16,19-20H2,1-2H3,(H2,35,44)(H,36,43)
• InChIKey: ATBAQBLKRFTELF-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 129.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.63
LogP ≤ 5	4.23
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]piperazin-1-yl]-2-methylpropanamide?

The IUPAC name of 3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]-2-methylpropanamide (CID 146241387) is 3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]-2-methylpropanamide.

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]piperazin-1-yl]-2-methylpropanamide?

The canonical SMILES for 3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]-2-methylpropanamide is CC(=O)NCC1CCN(Cc2cc(Oc3cnc(N4CCN(CC(C)C(N)=O)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]piperazin-1-yl]-2-methylpropanamide?

The InChIKey is ATBAQBLKRFTELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40Cl2N8O3/c1-21(31(35)44)19-41-7-9-42(10-8-41)32-37-17-28(18-38-32)45-30-12-24(11-29(39-30)25-13-26(33)15-27(34)14-25)20-40-5-3-23(4-6-40)16-36-22(2)43/h11-15,17-18,21,23H,3-10,16,19-20H2,1-2H3,(H2,35,44)(H,36,43).

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]piperazin-1-yl]-2-methylpropanamide?

3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]-2-methylpropanamide has a molecular weight of 655.63 g/mol, XLogP of 4.23, 11 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]piperazin-1-yl]-2-methylpropanamide is sourced from PubChem (CID 146241387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).