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

C39H45ClN10O2 — CID 68967573

IUPAC1-[2-[1-[(4-chloro-3,5-diethoxyphenyl)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)c1Cl
InChIInChI=1S/C39H45ClN10O2/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
InChIKeyZLRYXZMUUABTQD-UHFFFAOYSA-N
MW721.31 g/mol
LogP6.47
Rot. Bonds12

About 1-[2-[1-[(4-chloro-3,5-diethoxyphenyl)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-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-1-(5-pyridin-3-ylpyrimidin-2-yl)piperidin-4-yl]-1-(5-pyridin-3-ylpyrimidin-2-yl)hydrazine (PubChem CID 68967573) has the molecular formula C39H45ClN10O2 and a molecular weight of 721.31 g/mol. Its IUPAC name is 1-[2-[1-[(4-chloro-3,5-diethoxyphenyl)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-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-1-(5-pyridin-3-ylpyrimidin-2-yl)piperidin-4-yl]-1-(5-pyridin-3-ylpyrimidin-2-yl)hydrazine
PubChem CID68967573
Molecular FormulaC39H45ClN10O2
Molecular Weight721.31 g/mol
Exact Mass720.34
IUPAC Name1-[2-[1-[(4-chloro-3,5-diethoxyphenyl)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)c1Cl
InChIInChI=1S/C39H45ClN10O2/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
InChIKeyZLRYXZMUUABTQD-UHFFFAOYSA-N
XLogP6.47
TPSA131.54 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500721.31
LogP ≤ 56.47
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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Related Compounds

1-[2-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-1-[5-(4-methoxyphenyl)pyrimidin-2-yl]piperidin-4-yl]-1-[5-(4-methoxyphenyl)pyrimidin-2-yl]hydrazine
CID 68969744
1-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-1-(5-pyridin-3-ylpyrimidin-2-yl)hydrazine
CID 91569438
N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]pyridin-3-amine
CID 24826627
1-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-2-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,2-bis(5-pyridin-3-ylpyrimidin-2-yl)hydrazine
CID 90739560
N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-5-pyridin-3-ylpyrimidin-2-amine
CID 24872409
N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-2-morpholin-4-ylpyrimidin-5-amine
CID 67198237
N-[1-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methyl]piperidin-4-yl]pyridin-3-amine
CID 24826467
N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]isoquinolin-1-amine
CID 67401024
1-[1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]piperidin-4-yl]-2-[1-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-yl]-1,2-dipyridin-3-ylhydrazine
CID 68872871
3-[4-ethoxy-3-(trifluoromethyl)phenyl]pyridine
CID 174511445
3-[[6-[[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]amino]-3-pyridinyl]oxy]propan-1-ol
CID 67401138
7-[(3,4-diethoxyphenyl)methyl]-2-pyridin-3-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865008

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-[(4-chloro-3,5-diethoxyphenyl)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-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-1-(5-pyridin-3-ylpyrimidin-2-yl)piperidin-4-yl]-1-(5-pyridin-3-ylpyrimidin-2-yl)hydrazine (CID 68967573) is 1-[2-[1-[(4-chloro-3,5-diethoxyphenyl)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-[(4-chloro-3,5-diethoxyphenyl)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-[(4-chloro-3,5-diethoxyphenyl)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)c1Cl.
What is the InChIKey of 1-[2-[1-[(4-chloro-3,5-diethoxyphenyl)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 ZLRYXZMUUABTQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45ClN10O2/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-[(4-chloro-3,5-diethoxyphenyl)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-[(4-chloro-3,5-diethoxyphenyl)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 721.31 g/mol, XLogP of 6.47, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-[(4-chloro-3,5-diethoxyphenyl)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 68967573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).