1-[2-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1-(5-pyridin-3-ylpyrimidin-2-yl)piperidin-4-yl]-1-(5-pyridin-3-ylpyrimidin-2-yl)hydrazine

C39H45FN10O2 — CID 68969526

IUPAC1-[2-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1-(5-pyridin-3-ylpyrimidin-2-yl)piperidin-4-yl]-1-(5-pyridin-3-ylpyrimidin-2-yl)hydrazine
SMILESCCOc1cc(CN2CCC(C3CC(N(N)c4ncc(-c5cccnc5)cn4)CCN3c3ncc(-c4cccnc4)cn3)CC2)cc(OCC)c1F
InChIInChI=1S/C39H45FN10O2/c1-3-51-35-17-27(18-36(37(35)40)52-4-2)26-48-14-9-28(10-15-48)34-19-33(50(41)39-46-24-32(25-47-39)30-8-6-13-43-21-30)11-16-49(34)38-44-22-31(23-45-38)29-7-5-12-42-20-29/h5-8,12-13,17-18,20-25,28,33-34H,3-4,9-11,14-16,19,26,41H2,1-2H3
InChIKeyKIAWJDVMRHIQAF-UHFFFAOYSA-N
MW704.86 g/mol
LogP5.96
Rot. Bonds12

About 1-[2-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1-(5-pyridin-3-ylpyrimidin-2-yl)piperidin-4-yl]-1-(5-pyridin-3-ylpyrimidin-2-yl)hydrazine

1-[2-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1-(5-pyridin-3-ylpyrimidin-2-yl)piperidin-4-yl]-1-(5-pyridin-3-ylpyrimidin-2-yl)hydrazine (PubChem CID 68969526) has the molecular formula C39H45FN10O2 and a molecular weight of 704.86 g/mol. Its IUPAC name is 1-[2-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1-(5-pyridin-3-ylpyrimidin-2-yl)piperidin-4-yl]-1-(5-pyridin-3-ylpyrimidin-2-yl)hydrazine.

Molecular Properties

Compound Name1-[2-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1-(5-pyridin-3-ylpyrimidin-2-yl)piperidin-4-yl]-1-(5-pyridin-3-ylpyrimidin-2-yl)hydrazine
PubChem CID68969526
Molecular FormulaC39H45FN10O2
Molecular Weight704.86 g/mol
Exact Mass704.37
IUPAC Name1-[2-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1-(5-pyridin-3-ylpyrimidin-2-yl)piperidin-4-yl]-1-(5-pyridin-3-ylpyrimidin-2-yl)hydrazine
SMILESCCOc1cc(CN2CCC(C3CC(N(N)c4ncc(-c5cccnc5)cn4)CCN3c3ncc(-c4cccnc4)cn3)CC2)cc(OCC)c1F
InChIInChI=1S/C39H45FN10O2/c1-3-51-35-17-27(18-36(37(35)40)52-4-2)26-48-14-9-28(10-15-48)34-19-33(50(41)39-46-24-32(25-47-39)30-8-6-13-43-21-30)11-16-49(34)38-44-22-31(23-45-38)29-7-5-12-42-20-29/h5-8,12-13,17-18,20-25,28,33-34H,3-4,9-11,14-16,19,26,41H2,1-2H3
InChIKeyKIAWJDVMRHIQAF-UHFFFAOYSA-N
XLogP5.96
TPSA131.54 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500704.86
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1-(5-pyridin-3-ylpyrimidin-2-yl)piperidin-4-yl]-1-(5-pyridin-3-ylpyrimidin-2-yl)hydrazine?
The IUPAC name of 1-[2-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1-(5-pyridin-3-ylpyrimidin-2-yl)piperidin-4-yl]-1-(5-pyridin-3-ylpyrimidin-2-yl)hydrazine (CID 68969526) is 1-[2-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1-(5-pyridin-3-ylpyrimidin-2-yl)piperidin-4-yl]-1-(5-pyridin-3-ylpyrimidin-2-yl)hydrazine.
What is the SMILES notation for 1-[2-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1-(5-pyridin-3-ylpyrimidin-2-yl)piperidin-4-yl]-1-(5-pyridin-3-ylpyrimidin-2-yl)hydrazine?
The canonical SMILES for 1-[2-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1-(5-pyridin-3-ylpyrimidin-2-yl)piperidin-4-yl]-1-(5-pyridin-3-ylpyrimidin-2-yl)hydrazine is CCOc1cc(CN2CCC(C3CC(N(N)c4ncc(-c5cccnc5)cn4)CCN3c3ncc(-c4cccnc4)cn3)CC2)cc(OCC)c1F.
What is the InChIKey of 1-[2-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1-(5-pyridin-3-ylpyrimidin-2-yl)piperidin-4-yl]-1-(5-pyridin-3-ylpyrimidin-2-yl)hydrazine?
The InChIKey is KIAWJDVMRHIQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45FN10O2/c1-3-51-35-17-27(18-36(37(35)40)52-4-2)26-48-14-9-28(10-15-48)34-19-33(50(41)39-46-24-32(25-47-39)30-8-6-13-43-21-30)11-16-49(34)38-44-22-31(23-45-38)29-7-5-12-42-20-29/h5-8,12-13,17-18,20-25,28,33-34H,3-4,9-11,14-16,19,26,41H2,1-2H3.
What are the key properties of 1-[2-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1-(5-pyridin-3-ylpyrimidin-2-yl)piperidin-4-yl]-1-(5-pyridin-3-ylpyrimidin-2-yl)hydrazine?
1-[2-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1-(5-pyridin-3-ylpyrimidin-2-yl)piperidin-4-yl]-1-(5-pyridin-3-ylpyrimidin-2-yl)hydrazine has a molecular weight of 704.86 g/mol, XLogP of 5.96, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1-(5-pyridin-3-ylpyrimidin-2-yl)piperidin-4-yl]-1-(5-pyridin-3-ylpyrimidin-2-yl)hydrazine is sourced from PubChem (CID 68969526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).