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

C28H33Cl2N7O2 — CID 146241168

IUPACN-[[1-[[6-(3,5-dichlorophenyl)-2-[(6-piperazin-1-yl-3-pyridinyl)oxy]pyrimidin-4-yl]methyl]piperidin-4-yl]methyl]acetamide
SMILESCC(=O)NCC1CCN(Cc2cc(-c3cc(Cl)cc(Cl)c3)nc(Oc3ccc(N4CCNCC4)nc3)n2)CC1
InChIInChI=1S/C28H33Cl2N7O2/c1-19(38)32-16-20-4-8-36(9-5-20)18-24-15-26(21-12-22(29)14-23(30)13-21)35-28(34-24)39-25-2-3-27(33-17-25)37-10-6-31-7-11-37/h2-3,12-15,17,20,31H,4-11,16,18H2,1H3,(H,32,38)
InChIKeyZTHYCMJMVHZTSE-UHFFFAOYSA-N
MW570.53 g/mol
LogP4.40
Rot. Bonds8

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

N-[[1-[[6-(3,5-dichlorophenyl)-2-[(6-piperazin-1-yl-3-pyridinyl)oxy]pyrimidin-4-yl]methyl]piperidin-4-yl]methyl]acetamide (PubChem CID 146241168) has the molecular formula C28H33Cl2N7O2 and a molecular weight of 570.53 g/mol. Its IUPAC name is N-[[1-[[6-(3,5-dichlorophenyl)-2-[(6-piperazin-1-yl-3-pyridinyl)oxy]pyrimidin-4-yl]methyl]piperidin-4-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[1-[[6-(3,5-dichlorophenyl)-2-[(6-piperazin-1-yl-3-pyridinyl)oxy]pyrimidin-4-yl]methyl]piperidin-4-yl]methyl]acetamide
PubChem CID146241168
Molecular FormulaC28H33Cl2N7O2
Molecular Weight570.53 g/mol
Exact Mass569.21
IUPAC NameN-[[1-[[6-(3,5-dichlorophenyl)-2-[(6-piperazin-1-yl-3-pyridinyl)oxy]pyrimidin-4-yl]methyl]piperidin-4-yl]methyl]acetamide
SMILESCC(=O)NCC1CCN(Cc2cc(-c3cc(Cl)cc(Cl)c3)nc(Oc3ccc(N4CCNCC4)nc3)n2)CC1
InChIInChI=1S/C28H33Cl2N7O2/c1-19(38)32-16-20-4-8-36(9-5-20)18-24-15-26(21-12-22(29)14-23(30)13-21)35-28(34-24)39-25-2-3-27(33-17-25)37-10-6-31-7-11-37/h2-3,12-15,17,20,31H,4-11,16,18H2,1H3,(H,32,38)
InChIKeyZTHYCMJMVHZTSE-UHFFFAOYSA-N
XLogP4.40
TPSA95.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.53
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[[6-(3,5-dichlorophenyl)-2-[(6-piperazin-1-yl-3-pyridinyl)oxy]pyrimidin-4-yl]methyl]piperidin-4-yl]methyl]acetamide?
The IUPAC name of N-[[1-[[6-(3,5-dichlorophenyl)-2-[(6-piperazin-1-yl-3-pyridinyl)oxy]pyrimidin-4-yl]methyl]piperidin-4-yl]methyl]acetamide (CID 146241168) is N-[[1-[[6-(3,5-dichlorophenyl)-2-[(6-piperazin-1-yl-3-pyridinyl)oxy]pyrimidin-4-yl]methyl]piperidin-4-yl]methyl]acetamide.
What is the SMILES notation for N-[[1-[[6-(3,5-dichlorophenyl)-2-[(6-piperazin-1-yl-3-pyridinyl)oxy]pyrimidin-4-yl]methyl]piperidin-4-yl]methyl]acetamide?
The canonical SMILES for N-[[1-[[6-(3,5-dichlorophenyl)-2-[(6-piperazin-1-yl-3-pyridinyl)oxy]pyrimidin-4-yl]methyl]piperidin-4-yl]methyl]acetamide is CC(=O)NCC1CCN(Cc2cc(-c3cc(Cl)cc(Cl)c3)nc(Oc3ccc(N4CCNCC4)nc3)n2)CC1.
What is the InChIKey of N-[[1-[[6-(3,5-dichlorophenyl)-2-[(6-piperazin-1-yl-3-pyridinyl)oxy]pyrimidin-4-yl]methyl]piperidin-4-yl]methyl]acetamide?
The InChIKey is ZTHYCMJMVHZTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33Cl2N7O2/c1-19(38)32-16-20-4-8-36(9-5-20)18-24-15-26(21-12-22(29)14-23(30)13-21)35-28(34-24)39-25-2-3-27(33-17-25)37-10-6-31-7-11-37/h2-3,12-15,17,20,31H,4-11,16,18H2,1H3,(H,32,38).
What are the key properties of N-[[1-[[6-(3,5-dichlorophenyl)-2-[(6-piperazin-1-yl-3-pyridinyl)oxy]pyrimidin-4-yl]methyl]piperidin-4-yl]methyl]acetamide?
N-[[1-[[6-(3,5-dichlorophenyl)-2-[(6-piperazin-1-yl-3-pyridinyl)oxy]pyrimidin-4-yl]methyl]piperidin-4-yl]methyl]acetamide has a molecular weight of 570.53 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[[6-(3,5-dichlorophenyl)-2-[(6-piperazin-1-yl-3-pyridinyl)oxy]pyrimidin-4-yl]methyl]piperidin-4-yl]methyl]acetamide is sourced from PubChem (CID 146241168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).