2-[4-[4-[4-(pyridazin-4-ylamino)butyl]piperazin-1-yl]cyclohexyl]acetic acid

C20H33N5O2 — CID 19068122

IUPAC2-[4-[4-[4-(pyridazin-4-ylamino)butyl]piperazin-1-yl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(N2CCN(CCCCNc3ccnnc3)CC2)CC1
InChIInChI=1S/C20H33N5O2/c26-20(27)15-17-3-5-19(6-4-17)25-13-11-24(12-14-25)10-2-1-8-21-18-7-9-22-23-16-18/h7,9,16-17,19H,1-6,8,10-15H2,(H,21,22)(H,26,27)
InChIKeyHJQQPFKKJCRHEL-UHFFFAOYSA-N
MW375.52 g/mol
LogP2.32
Rot. Bonds9

About 2-[4-[4-[4-(pyridazin-4-ylamino)butyl]piperazin-1-yl]cyclohexyl]acetic acid

2-[4-[4-[4-(pyridazin-4-ylamino)butyl]piperazin-1-yl]cyclohexyl]acetic acid (PubChem CID 19068122) has the molecular formula C20H33N5O2 and a molecular weight of 375.52 g/mol. Its IUPAC name is 2-[4-[4-[4-(pyridazin-4-ylamino)butyl]piperazin-1-yl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[4-(pyridazin-4-ylamino)butyl]piperazin-1-yl]cyclohexyl]acetic acid
PubChem CID19068122
Molecular FormulaC20H33N5O2
Molecular Weight375.52 g/mol
Exact Mass375.26
IUPAC Name2-[4-[4-[4-(pyridazin-4-ylamino)butyl]piperazin-1-yl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(N2CCN(CCCCNc3ccnnc3)CC2)CC1
InChIInChI=1S/C20H33N5O2/c26-20(27)15-17-3-5-19(6-4-17)25-13-11-24(12-14-25)10-2-1-8-21-18-7-9-22-23-16-18/h7,9,16-17,19H,1-6,8,10-15H2,(H,21,22)(H,26,27)
InChIKeyHJQQPFKKJCRHEL-UHFFFAOYSA-N
XLogP2.32
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-(pyridazin-4-ylamino)butyl]piperazin-1-yl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[4-(pyridazin-4-ylamino)butyl]piperazin-1-yl]cyclohexyl]acetic acid (CID 19068122) is 2-[4-[4-[4-(pyridazin-4-ylamino)butyl]piperazin-1-yl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[4-(pyridazin-4-ylamino)butyl]piperazin-1-yl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[4-(pyridazin-4-ylamino)butyl]piperazin-1-yl]cyclohexyl]acetic acid is O=C(O)CC1CCC(N2CCN(CCCCNc3ccnnc3)CC2)CC1.
What is the InChIKey of 2-[4-[4-[4-(pyridazin-4-ylamino)butyl]piperazin-1-yl]cyclohexyl]acetic acid?
The InChIKey is HJQQPFKKJCRHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O2/c26-20(27)15-17-3-5-19(6-4-17)25-13-11-24(12-14-25)10-2-1-8-21-18-7-9-22-23-16-18/h7,9,16-17,19H,1-6,8,10-15H2,(H,21,22)(H,26,27).
What are the key properties of 2-[4-[4-[4-(pyridazin-4-ylamino)butyl]piperazin-1-yl]cyclohexyl]acetic acid?
2-[4-[4-[4-(pyridazin-4-ylamino)butyl]piperazin-1-yl]cyclohexyl]acetic acid has a molecular weight of 375.52 g/mol, XLogP of 2.32, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-(pyridazin-4-ylamino)butyl]piperazin-1-yl]cyclohexyl]acetic acid is sourced from PubChem (CID 19068122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).