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

C39H45FN10O2 — CID 68969523

IUPAC1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-2-piperidin-4-yl-1,2-bis(5-pyridin-3-ylpyrimidin-2-yl)hydrazine
SMILESCCOc1cc(CN2CCC(N(c3ncc(-c4cccnc4)cn3)N(c3ncc(-c4cccnc4)cn3)C3CCNCC3)CC2)cc(OCC)c1F
InChIInChI=1S/C39H45FN10O2/c1-3-51-35-19-28(20-36(37(35)40)52-4-2)27-48-17-11-34(12-18-48)50(39-46-25-32(26-47-39)30-8-6-14-43-22-30)49(33-9-15-41-16-10-33)38-44-23-31(24-45-38)29-7-5-13-42-21-29/h5-8,13-14,19-26,33-34,41H,3-4,9-12,15-18,27H2,1-2H3
InChIKeyAPOQLCFFQAKEBX-UHFFFAOYSA-N
MW704.86 g/mol
LogP5.97
Rot. Bonds13

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

1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-2-piperidin-4-yl-1,2-bis(5-pyridin-3-ylpyrimidin-2-yl)hydrazine (PubChem CID 68969523) has the molecular formula C39H45FN10O2 and a molecular weight of 704.86 g/mol. Its IUPAC name is 1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-2-piperidin-4-yl-1,2-bis(5-pyridin-3-ylpyrimidin-2-yl)hydrazine.

Molecular Properties

Compound Name1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-2-piperidin-4-yl-1,2-bis(5-pyridin-3-ylpyrimidin-2-yl)hydrazine
PubChem CID68969523
Molecular FormulaC39H45FN10O2
Molecular Weight704.86 g/mol
Exact Mass704.37
IUPAC Name1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-2-piperidin-4-yl-1,2-bis(5-pyridin-3-ylpyrimidin-2-yl)hydrazine
SMILESCCOc1cc(CN2CCC(N(c3ncc(-c4cccnc4)cn3)N(c3ncc(-c4cccnc4)cn3)C3CCNCC3)CC2)cc(OCC)c1F
InChIInChI=1S/C39H45FN10O2/c1-3-51-35-19-28(20-36(37(35)40)52-4-2)27-48-17-11-34(12-18-48)50(39-46-25-32(26-47-39)30-8-6-14-43-22-30)49(33-9-15-41-16-10-33)38-44-23-31(24-45-38)29-7-5-13-42-21-29/h5-8,13-14,19-26,33-34,41H,3-4,9-12,15-18,27H2,1-2H3
InChIKeyAPOQLCFFQAKEBX-UHFFFAOYSA-N
XLogP5.97
TPSA117.55 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500704.86
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-2-piperidin-4-yl-1,2-bis(5-pyridin-3-ylpyrimidin-2-yl)hydrazine?
The IUPAC name of 1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-2-piperidin-4-yl-1,2-bis(5-pyridin-3-ylpyrimidin-2-yl)hydrazine (CID 68969523) is 1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-2-piperidin-4-yl-1,2-bis(5-pyridin-3-ylpyrimidin-2-yl)hydrazine.
What is the SMILES notation for 1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-2-piperidin-4-yl-1,2-bis(5-pyridin-3-ylpyrimidin-2-yl)hydrazine?
The canonical SMILES for 1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-2-piperidin-4-yl-1,2-bis(5-pyridin-3-ylpyrimidin-2-yl)hydrazine is CCOc1cc(CN2CCC(N(c3ncc(-c4cccnc4)cn3)N(c3ncc(-c4cccnc4)cn3)C3CCNCC3)CC2)cc(OCC)c1F.
What is the InChIKey of 1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-2-piperidin-4-yl-1,2-bis(5-pyridin-3-ylpyrimidin-2-yl)hydrazine?
The InChIKey is APOQLCFFQAKEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45FN10O2/c1-3-51-35-19-28(20-36(37(35)40)52-4-2)27-48-17-11-34(12-18-48)50(39-46-25-32(26-47-39)30-8-6-14-43-22-30)49(33-9-15-41-16-10-33)38-44-23-31(24-45-38)29-7-5-13-42-21-29/h5-8,13-14,19-26,33-34,41H,3-4,9-12,15-18,27H2,1-2H3.
What are the key properties of 1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-2-piperidin-4-yl-1,2-bis(5-pyridin-3-ylpyrimidin-2-yl)hydrazine?
1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-2-piperidin-4-yl-1,2-bis(5-pyridin-3-ylpyrimidin-2-yl)hydrazine has a molecular weight of 704.86 g/mol, XLogP of 5.97, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-2-piperidin-4-yl-1,2-bis(5-pyridin-3-ylpyrimidin-2-yl)hydrazine is sourced from PubChem (CID 68969523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).