N-[[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(oxetane-3-carbonyl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide

C32H37Cl2N7O4 — CID 171498993

About N-[[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(oxetane-3-carbonyl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide

N-[[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(oxetane-3-carbonyl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide (PubChem CID 171498993) has the molecular formula C32H37Cl2N7O4 and a molecular weight of 654.60 g/mol. Its IUPAC name is N-[[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(oxetane-3-carbonyl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(oxetane-3-carbonyl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide
• PubChem CID: 171498993
• Molecular Formula: C32H37Cl2N7O4
• Molecular Weight: 654.60 g/mol
• Exact Mass: 653.23
• IUPAC Name: N-[[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(oxetane-3-carbonyl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide
• SMILES: CC(=O)NCC1CCN(Cc2cc(Oc3cnc(N4CCN(C(=O)C5COC5)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
• InChI: InChI=1S/C32H37Cl2N7O4/c1-21(42)35-15-22-2-4-39(5-3-22)18-23-10-29(24-12-26(33)14-27(34)13-24)38-30(11-23)45-28-16-36-32(37-17-28)41-8-6-40(7-9-41)31(43)25-19-44-20-25/h10-14,16-17,22,25H,2-9,15,18-20H2,1H3,(H,35,42)
• InChIKey: RJDDMSRRFKOOEX-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 113.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.60
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(oxetane-3-carbonyl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide?

The IUPAC name of N-[[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(oxetane-3-carbonyl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide (CID 171498993) is N-[[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(oxetane-3-carbonyl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide.

What is the SMILES notation for N-[[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(oxetane-3-carbonyl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide?

The canonical SMILES for N-[[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(oxetane-3-carbonyl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide is CC(=O)NCC1CCN(Cc2cc(Oc3cnc(N4CCN(C(=O)C5COC5)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1.

What is the InChIKey of N-[[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(oxetane-3-carbonyl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide?

The InChIKey is RJDDMSRRFKOOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37Cl2N7O4/c1-21(42)35-15-22-2-4-39(5-3-22)18-23-10-29(24-12-26(33)14-27(34)13-24)38-30(11-23)45-28-16-36-32(37-17-28)41-8-6-40(7-9-41)31(43)25-19-44-20-25/h10-14,16-17,22,25H,2-9,15,18-20H2,1H3,(H,35,42).

What are the key properties of N-[[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(oxetane-3-carbonyl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide?

N-[[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(oxetane-3-carbonyl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide has a molecular weight of 654.60 g/mol, XLogP of 4.28, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(oxetane-3-carbonyl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide is sourced from PubChem (CID 171498993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).