1,2-bis(2,6-dichloropyrimidin-4-yl)-1-[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]-2-[1-[(4-methoxy-3-prop-2-enoxyphenyl)methyl]piperidin-4-yl]hydrazine

C39H45Cl4FN8O4 — CID 87597982

IUPAC1,2-bis(2,6-dichloropyrimidin-4-yl)-1-[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]-2-[1-[(4-methoxy-3-prop-2-enoxyphenyl)methyl]piperidin-4-yl]hydrazine
SMILESC=CCOc1cc(CN2CCC(N(c3cc(Cl)nc(Cl)n3)N(c3cc(Cl)nc(Cl)n3)C3CCN(Cc4ccc(OC)c(OCCF)c4)CC3)CC2)ccc1OC
InChIInChI=1S/C39H45Cl4FN8O4/c1-4-18-55-32-20-26(5-7-30(32)53-2)24-49-14-9-28(10-15-49)51(36-22-34(40)45-38(42)47-36)52(37-23-35(41)46-39(43)48-37)29-11-16-50(17-12-29)25-27-6-8-31(54-3)33(21-27)56-19-13-44/h4-8,20-23,28-29H,1,9-19,24-25H2,2-3H3
InChIKeyZGISUFLFSQLMJG-UHFFFAOYSA-N
MW850.65 g/mol
LogP8.37
Rot. Bonds17

About 1,2-bis(2,6-dichloropyrimidin-4-yl)-1-[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]-2-[1-[(4-methoxy-3-prop-2-enoxyphenyl)methyl]piperidin-4-yl]hydrazine

1,2-bis(2,6-dichloropyrimidin-4-yl)-1-[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]-2-[1-[(4-methoxy-3-prop-2-enoxyphenyl)methyl]piperidin-4-yl]hydrazine (PubChem CID 87597982) has the molecular formula C39H45Cl4FN8O4 and a molecular weight of 850.65 g/mol. Its IUPAC name is 1,2-bis(2,6-dichloropyrimidin-4-yl)-1-[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]-2-[1-[(4-methoxy-3-prop-2-enoxyphenyl)methyl]piperidin-4-yl]hydrazine.

Molecular Properties

Compound Name1,2-bis(2,6-dichloropyrimidin-4-yl)-1-[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]-2-[1-[(4-methoxy-3-prop-2-enoxyphenyl)methyl]piperidin-4-yl]hydrazine
PubChem CID87597982
Molecular FormulaC39H45Cl4FN8O4
Molecular Weight850.65 g/mol
Exact Mass848.23
IUPAC Name1,2-bis(2,6-dichloropyrimidin-4-yl)-1-[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]-2-[1-[(4-methoxy-3-prop-2-enoxyphenyl)methyl]piperidin-4-yl]hydrazine
SMILESC=CCOc1cc(CN2CCC(N(c3cc(Cl)nc(Cl)n3)N(c3cc(Cl)nc(Cl)n3)C3CCN(Cc4ccc(OC)c(OCCF)c4)CC3)CC2)ccc1OC
InChIInChI=1S/C39H45Cl4FN8O4/c1-4-18-55-32-20-26(5-7-30(32)53-2)24-49-14-9-28(10-15-49)51(36-22-34(40)45-38(42)47-36)52(37-23-35(41)46-39(43)48-37)29-11-16-50(17-12-29)25-27-6-8-31(54-3)33(21-27)56-19-13-44/h4-8,20-23,28-29H,1,9-19,24-25H2,2-3H3
InChIKeyZGISUFLFSQLMJG-UHFFFAOYSA-N
XLogP8.37
TPSA101.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500850.65
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1,2-bis(2,6-dichloropyrimidin-4-yl)-1-[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]-2-[1-[(4-methoxy-3-prop-2-enoxyphenyl)methyl]piperidin-4-yl]hydrazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(2,6-dichloropyrimidin-4-yl)-1-[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]-2-[1-[(4-methoxy-3-prop-2-enoxyphenyl)methyl]piperidin-4-yl]hydrazine?
The IUPAC name of 1,2-bis(2,6-dichloropyrimidin-4-yl)-1-[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]-2-[1-[(4-methoxy-3-prop-2-enoxyphenyl)methyl]piperidin-4-yl]hydrazine (CID 87597982) is 1,2-bis(2,6-dichloropyrimidin-4-yl)-1-[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]-2-[1-[(4-methoxy-3-prop-2-enoxyphenyl)methyl]piperidin-4-yl]hydrazine.
What is the SMILES notation for 1,2-bis(2,6-dichloropyrimidin-4-yl)-1-[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]-2-[1-[(4-methoxy-3-prop-2-enoxyphenyl)methyl]piperidin-4-yl]hydrazine?
The canonical SMILES for 1,2-bis(2,6-dichloropyrimidin-4-yl)-1-[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]-2-[1-[(4-methoxy-3-prop-2-enoxyphenyl)methyl]piperidin-4-yl]hydrazine is C=CCOc1cc(CN2CCC(N(c3cc(Cl)nc(Cl)n3)N(c3cc(Cl)nc(Cl)n3)C3CCN(Cc4ccc(OC)c(OCCF)c4)CC3)CC2)ccc1OC.
What is the InChIKey of 1,2-bis(2,6-dichloropyrimidin-4-yl)-1-[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]-2-[1-[(4-methoxy-3-prop-2-enoxyphenyl)methyl]piperidin-4-yl]hydrazine?
The InChIKey is ZGISUFLFSQLMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45Cl4FN8O4/c1-4-18-55-32-20-26(5-7-30(32)53-2)24-49-14-9-28(10-15-49)51(36-22-34(40)45-38(42)47-36)52(37-23-35(41)46-39(43)48-37)29-11-16-50(17-12-29)25-27-6-8-31(54-3)33(21-27)56-19-13-44/h4-8,20-23,28-29H,1,9-19,24-25H2,2-3H3.
What are the key properties of 1,2-bis(2,6-dichloropyrimidin-4-yl)-1-[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]-2-[1-[(4-methoxy-3-prop-2-enoxyphenyl)methyl]piperidin-4-yl]hydrazine?
1,2-bis(2,6-dichloropyrimidin-4-yl)-1-[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]-2-[1-[(4-methoxy-3-prop-2-enoxyphenyl)methyl]piperidin-4-yl]hydrazine has a molecular weight of 850.65 g/mol, XLogP of 8.37, 17 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(2,6-dichloropyrimidin-4-yl)-1-[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]-2-[1-[(4-methoxy-3-prop-2-enoxyphenyl)methyl]piperidin-4-yl]hydrazine is sourced from PubChem (CID 87597982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).