N-[[1-[[2-(3-chloro-5-fluorophenyl)-6-[2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide

C30H37ClFN7O3 — CID 146240983

About N-[[1-[[2-(3-chloro-5-fluorophenyl)-6-[2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide

N-[[1-[[2-(3-chloro-5-fluorophenyl)-6-[2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide (PubChem CID 146240983) has the molecular formula C30H37ClFN7O3 and a molecular weight of 598.12 g/mol. Its IUPAC name is N-[[1-[[2-(3-chloro-5-fluorophenyl)-6-[2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[1-[[2-(3-chloro-5-fluorophenyl)-6-[2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide
• PubChem CID: 146240983
• Molecular Formula: C30H37ClFN7O3
• Molecular Weight: 598.12 g/mol
• Exact Mass: 597.26
• IUPAC Name: N-[[1-[[2-(3-chloro-5-fluorophenyl)-6-[2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide
• SMILES: CC(=O)NCC1CCN(Cc2cc(Oc3cnc(N4CCN(CCO)CC4)nc3)nc(-c3cc(F)cc(Cl)c3)c2)CC1
• InChI: InChI=1S/C30H37ClFN7O3/c1-21(41)33-17-22-2-4-38(5-3-22)20-23-12-28(24-14-25(31)16-26(32)15-24)36-29(13-23)42-27-18-34-30(35-19-27)39-8-6-37(7-9-39)10-11-40/h12-16,18-19,22,40H,2-11,17,20H2,1H3,(H,33,41)
• InChIKey: JTFXBYVWXVLFRO-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 106.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.12
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[1-[[2-(3-chloro-5-fluorophenyl)-6-[2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide?

The IUPAC name of N-[[1-[[2-(3-chloro-5-fluorophenyl)-6-[2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide (CID 146240983) is N-[[1-[[2-(3-chloro-5-fluorophenyl)-6-[2-[4-(2-hydroxyethyl)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-chloro-5-fluorophenyl)-6-[2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide?

The canonical SMILES for N-[[1-[[2-(3-chloro-5-fluorophenyl)-6-[2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide is CC(=O)NCC1CCN(Cc2cc(Oc3cnc(N4CCN(CCO)CC4)nc3)nc(-c3cc(F)cc(Cl)c3)c2)CC1.

What is the InChIKey of N-[[1-[[2-(3-chloro-5-fluorophenyl)-6-[2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide?

The InChIKey is JTFXBYVWXVLFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClFN7O3/c1-21(41)33-17-22-2-4-38(5-3-22)20-23-12-28(24-14-25(31)16-26(32)15-24)36-29(13-23)42-27-18-34-30(35-19-27)39-8-6-37(7-9-39)10-11-40/h12-16,18-19,22,40H,2-11,17,20H2,1H3,(H,33,41).

What are the key properties of N-[[1-[[2-(3-chloro-5-fluorophenyl)-6-[2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide?

N-[[1-[[2-(3-chloro-5-fluorophenyl)-6-[2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide has a molecular weight of 598.12 g/mol, XLogP of 3.59, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[[2-(3-chloro-5-fluorophenyl)-6-[2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide is sourced from PubChem (CID 146240983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).