[3-[6-amino-5-[1-(2,6-dichlorophenyl)ethoxy]-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone

C25H26Cl2N4O2 — CID 21110839

IUPAC[3-[6-amino-5-[1-(2,6-dichlorophenyl)ethoxy]-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCC(Oc1cc(-c2cccc(C(=O)N3CCN(C)CC3)c2)cnc1N)c1c(Cl)cccc1Cl
InChIInChI=1S/C25H26Cl2N4O2/c1-16(23-20(26)7-4-8-21(23)27)33-22-14-19(15-29-24(22)28)17-5-3-6-18(13-17)25(32)31-11-9-30(2)10-12-31/h3-8,13-16H,9-12H2,1-2H3,(H2,28,29)
InChIKeyWDHNKXHMNWAHSR-UHFFFAOYSA-N
MW485.42 g/mol
LogP5.17
Rot. Bonds5

About [3-[6-amino-5-[1-(2,6-dichlorophenyl)ethoxy]-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone

[3-[6-amino-5-[1-(2,6-dichlorophenyl)ethoxy]-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 21110839) has the molecular formula C25H26Cl2N4O2 and a molecular weight of 485.42 g/mol. Its IUPAC name is [3-[6-amino-5-[1-(2,6-dichlorophenyl)ethoxy]-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[3-[6-amino-5-[1-(2,6-dichlorophenyl)ethoxy]-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID21110839
Molecular FormulaC25H26Cl2N4O2
Molecular Weight485.42 g/mol
Exact Mass484.14
IUPAC Name[3-[6-amino-5-[1-(2,6-dichlorophenyl)ethoxy]-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCC(Oc1cc(-c2cccc(C(=O)N3CCN(C)CC3)c2)cnc1N)c1c(Cl)cccc1Cl
InChIInChI=1S/C25H26Cl2N4O2/c1-16(23-20(26)7-4-8-21(23)27)33-22-14-19(15-29-24(22)28)17-5-3-6-18(13-17)25(32)31-11-9-30(2)10-12-31/h3-8,13-16H,9-12H2,1-2H3,(H2,28,29)
InChIKeyWDHNKXHMNWAHSR-UHFFFAOYSA-N
XLogP5.17
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.42
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[6-amino-5-[1-(2,6-dichlorophenyl)ethoxy]-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [3-[6-amino-5-[1-(2,6-dichlorophenyl)ethoxy]-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 21110839) is [3-[6-amino-5-[1-(2,6-dichlorophenyl)ethoxy]-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [3-[6-amino-5-[1-(2,6-dichlorophenyl)ethoxy]-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [3-[6-amino-5-[1-(2,6-dichlorophenyl)ethoxy]-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone is CC(Oc1cc(-c2cccc(C(=O)N3CCN(C)CC3)c2)cnc1N)c1c(Cl)cccc1Cl.
What is the InChIKey of [3-[6-amino-5-[1-(2,6-dichlorophenyl)ethoxy]-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is WDHNKXHMNWAHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N4O2/c1-16(23-20(26)7-4-8-21(23)27)33-22-14-19(15-29-24(22)28)17-5-3-6-18(13-17)25(32)31-11-9-30(2)10-12-31/h3-8,13-16H,9-12H2,1-2H3,(H2,28,29).
What are the key properties of [3-[6-amino-5-[1-(2,6-dichlorophenyl)ethoxy]-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone?
[3-[6-amino-5-[1-(2,6-dichlorophenyl)ethoxy]-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 485.42 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[6-amino-5-[1-(2,6-dichlorophenyl)ethoxy]-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 21110839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).